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At least 505 records · Page 28

Toward Fully in Silico Melting Point Prediction Using Molecular Simulations

Melting point is one of the most fundamental and practically important properties of a compound. Molecular computation of melting points. However, all of these methods simulation methods have been developed for the accurate need an experimental crystal structure as input, which means that such calculations are not really predictive since the melting point can be measured easily in experiments once a crystal structure is known. On the other hand, crystal structure prediction (CSP) has become an active field and significant progress has been made, although challenges still exist. One of the main challenges is the existence of many crystal structures (polymorphs) that are very close in energy. Thermal effects and kinetic factors make the situation even more complicated, such that it is still not trivial to predict experimental crystal structures. In this work, we exploit the fact that free energy differences are often small between crystal structures. We show that accurate melting point predictions can be made by using a reasonable crystal structure from CSP as a starting point for a free energy-based melting point calculation. The key is that most crystal structures predicted by CSP have free energies that are close to that of the experimental structure. The proposed method was tested on two rigid molecules and the results suggest that a fully in silico melting point prediction method is possible.

Zhang, Y↗

ROY Revisited, Again: The Eighth Solved Structure

X-ray powder diffraction and crystal structure prediction (CSP) algorithms were used in synergy to establish the crystal structure of the eighth polymorph of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY), form R05. R05 crystallizes in the monoclinic space group P2_1 with lattice parameters a = 11.479(4) Å, b = 11.030(1) Å, c = 10.840(6) Å, β = 118.23(1)°. This is both the first acentric ROY polymorph, and the first with Z' > 1. The torsion angles defined by the S-C-N-C atom sequence of each molecule in the asymmetric unit are -34.0° and 44.9°. These angles fall between those previously determined for the red and orange forms of ROY. Hirshfeld surface analysis was employed to understand the crystal packing and intermolecular interactions in R05 and an updated energy stability ranking was determined using computational methods. Finally, although the application of CSP was critical to the structure solution of R05, energy stability rankings determined using a series of DFT vdW-inclusive models substantially deviate from experiment, indicating that ROY polymorphism continues to be a challenge for CSP.

36 MATERIALS SCIENCE↗

Thermal shock resistance of multilayer silicon carbide receiver tubes for 800°C molten salt concentrating solar power application

CSP power tower receiver systems during rapid transient weather periods can be vulnerable to thermal shock conditions from rain that which can facilitate the onset of leaks and failures that can have catastrophic consequences. Silicon carbide (SiC) materials have attractive receiver application characteristics for being light weight, having high-strength and excellent thermal shock resistance performance which make them a particularly good fit for receiver absorber materials in CSP. In this investigation, the performance characteristics of Ceramic Tubular Products (CTP) SiC ceramic matrix composite (CMC), multilayered tubes were explored with respect to thermal shock performance for solar receiver applications in next generation CSP plants. Here, thermal shock testing was performed at the Sandia National Laboratories (SNL) Solar Furnace facility using a dynamic stage and thermal shock tube test setup. The tubes tested under incident solar heat flux of 100 W/cm2 were heated with inner tube temperatures reaching approximately 800 °C, with outer temperatures exceeding or just reaching 1000 El for the multilayer and monolithic SiC tubes respectively. The tubes were then quenched with simulated rain. The tubes were then cooled and subjected to hoop stress analysis using an Instron device to assess their subsequent mechanical strength. Furthermore, the on-sun study experimental results indicate an average of 24.2% and 97% higher hoop strength for the CMC tubes than those composed of monolithic SiC and aluminum oxide (A1203) respectively.

14 SOLAR ENERGY↗

Carnegie Supernova Project-II: The Near-infrared Spectroscopy Program

Shifting the focus of Type Ia supernova (SN Ia) cosmology to the near infrared (NIR) is a promising way to significantly reduce the systematic errors, as the strategy minimizes our reliance on the empirical width-luminosity relation and uncertain dust laws. Observations in the NIR are also crucial for our understanding of the origins and evolution of these events, further improving their cosmological utility. Any future experiments in the rest-frame NIR will require knowledge of the SN Ia NIR spectroscopic diversity, which is currently based on a small sample of observed spectra. Along with the accompanying paper, Phillips et al., we introduce the Carnegie Supernova Project-II (CSP-II), to follow-up nearby SNe Ia in both the optical and the NIR. In particular, this paper focuses on the CSP-II NIR spectroscopy program, describing the survey strategy, instrumental setups, data reduction, sample characteristics, and future analyses on the data set. Here, in collaboration with the Harvard-Smithsonian Center for Astrophysics (CfA) Supernova Group, we obtained 661 NIR spectra of 157 SNe Ia. Furthermore this sample, 451 NIR spectra of 90 SNe Ia have corresponding CSP-II follow-up light curves. Such a sample will allow detailed studies of the NIR spectroscopic properties of SNe Ia, providing a different perspective on the properties of the unburned material; the radioactive and stable nickel produced; progenitor magnetic fields; and searches for possible signatures of companion stars.

(cosmology:) dark energy↗

The seventh blind test of crystal structure prediction: structure generation methods

A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.

Chemistry↗

Numbering-Up of Microscale Devices for Megawatt-Scale Supercritical Carbon Dioxide Concentrating Solar Power Receivers

Concentrated solar power (CSP) plants have the potential to reduce the consumption of nonrenewable resources and greenhouse gas emissions in electricity production. In CSP systems, a field of heliostats focuses solar radiation on a central receiver, and energy is then transferred to a thermal power plant at high temperature. However, maximum receiver surface fluxes are low (30–100 W cm -2 ) with high thermal losses, which has contributed to the limited market penetration of CSP systems. Recently, small (~4 cm 2 ), laminated micro pin-fin devices have shown potential to achieve concentrated surface fluxes over 100 W cm -2 using supercritical CO 2 as the working fluid. The present study explores the feasibility of using these microscale unit cells as building blocks for a megawatt-scale (250 MW thermal) open solar receiver through a numbering-up approach, where multiple microscale unit cell devices are connected in parallel. A multiscale model of the full-scale central receiver is developed. The model consists of interconnected unit cell and module level (i.e., multiple unit cells in parallel) submodels which predict local performance of the central receiver. Each full-scale receiver consists of 3000 micro pin-fin unit cells divided into 250 modules. The performance of three different full-scale receivers is simulated under representative operating conditions. The results show that the microscale unit cells have the potential to be numbered up to megawatt applications while providing high heat flux and thermal efficiency. At the design incident flux and surface emissivity, a global receiver efficiency of approximately 90% when heating sCO 2 from 550 °C to 650 °C at an average incident flux of 110 W cm -2 can be achieved.

14 SOLAR ENERGY↗

Design of a 1 MWth Supercritical Carbon Dioxide Primary Heat Exchanger Test System

A new generation of Concentrating Solar Power (CSP) technologies is under development to provide dispatchable renewable power generation and reduce the levelized cost of electricity (LCOE) to 6 cents/kWh by leveraging heat transfer fluids (HTF) capable of operation at higher temperatures and coupling with higher efficiency power conversion cycles. The U.S. Department of Energy (DOE) has funded three pathways for Generation 3 CSP (Gen3CSP) technology development to leverage solid, liquid, and gaseous HTFs to transfer heat to a supercritical carbon dioxide (sCO 2 ) Brayton cycle. Here we present the design and off-design capabilities of a 1 MWth sCO 2 test system that can provide sCO 2 coolant to the primary heat exchangers (PHX) coupling the high-temperature HTFs to the sCO 2 working fluid of the power cycle. This system will demonstrate design, performance, lifetime, and operability at a scale relevant to commercial CSP. A dense-phase high pressure canned motor pump is used to supply up to 5.3 kg/s of sCO 2 flow to the primary heat exchanger at pressures up to 250 bar and temperatures up to 715 °C with ambient air as the ultimate heat sink. Key component requirements for this system are presented in this paper.

14 SOLAR ENERGY↗

Demonstrating solarpilot ’s Python Application Programmable Interface Through Heliostat Optimal Aimpoint Strategy Use Case

solarpilot is a software package that generates solar field layouts and characterizes the optical performance of concentrating solar power (CSP) tower systems. solarpilot was developed by the National Renewable Energy Laboratory (NREL) as a stand-alone desktop application but has also been incorporated into NREL’s System Advisor Model (SAM) in a simplified format. Prior means for user interaction with solarpilot have included the application’s graphical interface, the SAM routines with limited configurability, and through a built-in scripting language called “LK.” This article presents a new, full-featured, python-based application programmable interface (API) for solarpilot, which we hereafter refer to as CoPylot. CoPylot enables python users to perform detailed CSP tower analysis utilizing either the Hermite expansion technique (analytical) or the SolTrace ray-tracing engine. CoPylot’s enables CSP researchers to perform analysis that was previously not possible through solarpilot’s existing interfaces. This article discusses the capabilities of CoPylot and presents a use case wherein we populate a model that obtains optimal solar field aiming strategies.

14 SOLAR ENERGY↗

Design of a Compact Dry Cooler With an Aluminum Heat Exchanger Core for a Supercritical CO2 Power Cycle Is Evaluated for a Concentrating Solar Power Application

Abstract As the supercritical CO2 power cycle develops and the component technologies mature, there is still a need to reduce the associated capital and operating costs to maintain a competitive levelized cost of electricity (LCOE) in order to enter the market. When considering concentrating solar power (CSP) coupled with an sCO2 power block and sensible thermal storage, the technology presents a clean source for utility-scale power generation to support baseload or peak-load electrical demand. However, the LCOE of the technology is still considered higher than the competing technologies and should be reduced to better compete in the market; 2030 targets for dispatchable solar plants are 5¢/kWh for baseload CSP and 10¢/kWh for peaker plants, as set by the United States Department of Energy. In response to this need, this study is targeting improvements in the power cycle precooler to reduce power block contribution to LCOE. This study considers a dry cooler, as CSP plants are sensitive to water consumption because many installations are slated for remote or arid locations where solar irradiance is very high, but water is scarce. Furthermore, the power block footprint for an sCO2 system is quite compact, especially as compared to a steam cycle. Therefore, there is interest in installing a more compact dry cooler that is proportional to the reduced footprint sCO2 power block, while conventional dry coolers are an order of magnitude larger. The competing goals of size, performance, and cost were considered in this study to develop a compact dry cooler that can easily be packaged with the power block, significantly reducing the installation and transport cost compared to the current state of the art, while maintaining or improving upon the heat transfer performance and impact on plant LCOE. This paper details the high-level findings of a large dry cooler sensitivity study for design point selection, design of the compact dry cooler, expected year-round performance for the dry cooler and the power cycle, and the predicted LCOE for a 30-year plant life. It was found that an aluminum heat exchanger core can be suitably designed to meet the pressure and temperature requirements for a precooler in an sCO2 recompression Brayton cycle. The dry cooler assembly was found to have improved heat transfer performance, allowing for increased cycle efficiencies and a reduced plant LCOE. When coupled with a centrifugal blower and compact transition duct, the dry cooler assembly was able to reduce the installation footprint by over 50%.

14 SOLAR ENERGY↗

Helical Fins for Concentrated Solar Receivers: Design Optimization and Entropy Analysis

Concentrated solar power (CSP) with thermal energy storage (TES) has the potential to achieve grid parity. This can be realized by operating CSP systems at temperatures above 700 °C with high-efficiency sCO 2 power cycles. However, operating CSP systems at such temperatures poses several challenges, among which the design of solar receivers to accommodate increased thermal loads is critical. To this end, this work explores and optimizes various swirl-inducing internal fin designs for solar receiver tubes. These fin designs not only improve the thermal performance of receiver tubes but also levelize temperature unevenness caused by non-uniform thermal loading. In this work, the geometric parameters of the fin designs are optimized to maximize the Nusselt number with a constraint on the friction factor. This optimization, however, is computationally intensive, requiring hundreds of simulation calls to computational fluid dynamics (CFD) models. Here, to circumvent this problem, surrogate models are used to approximate the simulation outputs needed during the optimization. In addition, this study also examines the fin designs from an entropy generation perspective. To this end, the entropy contributions from thermal and viscous effects are quantitatively compared while varying the operational Reynolds number.

14 SOLAR ENERGY↗

Case Studies and Parametric Analysis of Heliostat Performance With a Tradeoff-Informed Technoeconomic Analysis Metric

The Heliostat Consortium (HelioCon) was launched in 2021 to advance heliostat technology. Here this work presents a collection of baseline case studies for the technoeconomic analysis (TEA) of candidate heliostat improvements for concentrating solar power (CSP) and concentrated solar thermal (CST) systems that employ central receivers. The case studies we develop include a large-scale CSP plant, a smaller, modular CSP plant, and a small CST plant used for industrial process heat. In this work, we also propose a novel metric for TEA of a plant component technology that recasts relative changes in levelized system costs into component-specific capital cost budgets. This measure, which we refer to as the equivalent breakeven installed cost, is the maximum budget for the technology component that leads to improved levelized costs. Finally, we perform a parametric analysis to show the impact of candidate technologies on the levelized cost of heat and, by extension, equivalent breakeven installed cost.

14 SOLAR ENERGY↗

Fluidized-Bed Heat Transfer Modeling for the Development of Particle/Supercritical-CO2 Heat Exchanger

Concentrating solar power (CSP) technology is moving toward high-temperature and high-performance design. One technology approach is to explore high-temperature heat-transfer fluids and storage, integrated with a high-efficiency power cycle such as the supercritical carbon dioxide (s-CO2) Brayton power cycle. The s-CO2 Brayton power system has great potential to enable the future CSP system to achieve high solar-to-electricity conversion efficiency and to reduce the cost of power generation. Solid particles have been proposed as a possible high-temperature heat-transfer medium that is inexpensive and stable at high temperatures above 1,000 degrees C. The particle/heat exchanger provides a connection between the particles and s-CO2 fluid in the emerging s-CO2 power cycles in order to meet CSP power-cycle performance targets of 50% thermal-to-electric efficiency, and dry cooling at an ambient temperature of 40 degrees C. The development goals for a particle/s-CO2 heat exchanger are to heat s-CO2 to =720 degrees C and to use direct thermal storage with low-cost, stable solid particles. This paper presents heat-transfer modeling to inform the particle/s-CO2 heat-exchanger design and assess design tradeoffs. The heat-transfer process was modeled based on a particle/s-CO2 counterflow configuration. Empirical heat-transfer correlations for the fluidized bed and s-CO2 were used in calculating the heat-transfer area and optimizing the tube layout. A 2-D computational fluid-dynamics simulation was applied for particle distribution and fluidization characterization. The operating conditions were studied from the heat-transfer analysis, and cost was estimated from the sizing of the heat exchanger. The paper shows the path in achieving the cost and performance objectives for a heat-exchanger design.

14 SOLAR ENERGY↗

Probing Thermal Transport in Fluidized Bed Using Modulated Photothermal Radiometry

Abstract In concentrated solar power (CSP) applications, fluidized bed is a promising approach for high heat transfer coefficient (HTC) solar receivers and heat exchangers. However, the complexity of multiphase mixing has made it difficult to characterize and analyze the heat transfer mechanism. This paper presents an experimental study on simultaneously characterizing heat transfer in both the near-wall and the bulk regions of a fluidized bed using modulated photothermal radiometry (MPR). The MPR is a non-contact frequency-domain technique using an intensity-modulated laser as the heat source and surface infrared emission as thermometry. The thermal penetration depth of the laser heating is varied by controlling its modulation frequency, and thus the measurement can resolve the near-wall and the bulk thermal resistances. With the MPR technique, we measured fluidized silica sands with a mean size of 164 μm in a vertical channel of 6 mm depth. Our results show that the near-wall thermal resistance is substantially increased with increasing gas velocity, which partially offsets the benefit of higher HTC brought by stronger particle mixing during the fluidization. We also used the MPR to quantify the improvement in particle-wall heat transfer in an inclined channel. We found that an 8° inclination towards the heat exchanging side led to a lower near-wall thermal resistance and a higher HTC at high gas velocities. This work demonstrates that the MPR technique is a useful tool to quantify the important near-wall thermal resistance from a bulk particle bed, which not only advances our understanding of heat transfer in fluidized beds, but may also contribute to the design of fluidized bed heat exchangers with higher HTC.

14 SOLAR ENERGY↗

OpenCSP v.1.0

SAND2024-08987O OpenCSP analyzes and improves the performance of optical mirrors that reflect sunlight and concentrate it onto a receiver. The algorithms in this library analyze the flow of light from an original source—such as the sun—reflecting off one or more mirrors, and onto a receiver, optical screen, or camera. OpenCSP also analyzes optical systems using other techniques, such as shape or slope comparison. The software calculates aggregate properties of the optical system, such as its efficiency, manufacturing error, pointing control error, expected performance, and other useful parameters. OpenCSP also includes high-level tools, such as Open SOFAST, a program that obtains high-resolution measurement of CSP mirrors, full heliostats, and other CSP collectors. OpenCSP supports producing meaningful output data to help CSP designers and field operators improve the performance of their systems. OpenCSP also includes classes and functions that support these calculations, including input utilities, analysis output libraries, geometric constraint analysis for drone flight planning, and more. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Brost, Randolph↗

Deep Eutectic Salt Formulations Suitable as Advanced Heat Transfer Fluids

Concentrating solar power (CSP) facilities are comprised of many miles of fluid-filled pipes arranged in large grids with reflective mirrors used to capture radiation from the sun. Solar radiation heats the fluid which is used to produce steam necessary to power large electricity generation turbines. Currently, organic, oil-based fluid in the pipes has a maximum temperature threshold of 400 °C, allowing for the production of electricity at approximately 15 cents per kilowatt hour. The DOE hopes to foster the development of an advanced heat transfer fluid that can operate within higher temperature ranges. The new heat transfer fluid, when used with other advanced technologies, could significantly decrease solar electricity cost. Lower costs would make solar thermal electricity competitive with gas and coal and would offer a clean, renewable source of energy. Molten salts exhibit many desirable heat transfer qualities within the range of the project objectives. Halotechnics developed advanced heat transfer fluids (HTFs) for application in solar thermal power generation. This project focused on complex mixtures of inorganic salts that exhibited a high thermal stability, a low melting point, and other favorable characteristics. A high-throughput combinatorial research and development program was conducted in order to achieve the project objective. Over 19,000 candidate formulations were screened. The workflow developed to screen various chemical systems to discover salt formulations led to mixtures suitable for use as HTFs in both parabolic trough and heliostat CSP plants. Furthermore, salt mixtures which will not interfere with fertilizer based nitrates were discovered. In addition for use in CSP, the discovered salt mixtures can be applied to electricity storage, heat treatment of alloys and other industrial processes.

25 ENERGY STORAGE↗

Analysis and Reduction of Complex Networks Under Uncertainty

This is a collaborative proposal that aims at developing new methods for the analysis and reduction of complex multiscale networks under uncertainty. The approach is based on combining methods of computational singular perturbation (CSP) and probabilistic uncertainty quantification. In deterministic settings, CSP yields asymptotic approximations of reduced-dimensionality “slow manifolds” on which a multiscale dynamical system evolves. Introducing uncertainty raises fundamentally new issues, particularly concerning its impact on the topology of slow manifolds, and means to represent and quantify associated variability. To address these challenges, this project uses polynomial chaos (PC) methods to reformulate uncertain network models, and to analyze them using CSP in probabilistic terms. Specific objectives include (1) developing effective algorithms that can be used to illuminate fundamental and unexplored connections among model reduction, multiscale behavior, and uncertainty, and (2) demonstrating the performance of these algorithms through applications to model problems.

97 MATHEMATICS AND COMPUTING↗

Utility-Scale Solar 2014. An Empirical Analysis of Project Cost, Performance, and Pricing Trends in the United States

Other than the nine Solar Energy Generation Systems (“SEGS”) parabolic trough projects built in the 1980s, virtually no large-scale or “utility-scale” solar projects – defined here to include any groundmounted photovoltaic (“PV”), concentrating photovoltaic (“CPV”), or concentrating solar thermal power (“CSP”) project larger than 5 MW AC – existed in the United States prior to 2007. By 2012 – just five years later – utility-scale had become the largest sector of the overall PV market in the United States, a distinction that was repeated in both 2013 and 2014 and that is expected to continue for at least the next few years. Over this same short period, CSP also experienced a bit of a renaissance in the United States, with a number of large new parabolic trough and power tower systems – some including thermal storage – achieving commercial operation. With this critical mass of new utility-scale projects now online and in some cases having operated for a number of years (generating not only electricity, but also empirical data that can be mined), the rapidly growing utility-scale sector is ripe for analysis. This report, the third edition in an ongoing annual series, meets this need through in-depth, annually updated, data-driven analysis of not just installed project costs or prices – i.e., the traditional realm of solar economics analyses – but also operating costs, capacity factors, and power purchase agreement (“PPA”) prices from a large sample of utility-scale solar projects in the United States. Given its current dominance in the market, utility-scale PV also dominates much of this report, though data from CPV and CSP projects are presented where appropriate.

14 SOLAR ENERGY↗