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Relevant bibliographies by topics / Thermochemical database

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Academic literature on the topic 'Thermochemical database'

Author: Grafiati

Published: 3 June 2025

Last updated: 20 July 2025

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Journal articles on the topic "Thermochemical database"

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Voigt, W., V. Brendler, K. Marsh, et al. "Quality assurance in thermodynamic databases for performance assessment studies in waste disposal." Pure and Applied Chemistry 79, no. 5 (2007): 883–94. http://dx.doi.org/10.1351/pac200779050883.

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Performance assessment studies in underground disposal of radioactive or toxic waste need to consider all reactive interactions between waste and its surroundings. Thermodynamic equilibrium and reaction path calculations represent an important tool for this purpose. The reliability of the results depends first of all on the quality of the thermodynamic database used for the calculations. Several quality criteria of thermodynamic databases are discussed in connection with the characteristics of current database projects [Nuclear Energy Agency Thermochemical Database (NEA-TDB), Yucca Mountain database, Dortmund Databank (DDB), Common Thermodynamic Database (CTD), FreeGS, and Thermodynamic Reference Database (THEREDA)] including the situation for molten salts. The future role of the IUPAC standard for thermophysical and thermochemical data storage is emphasized.

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SHIMURA, Kazuki, and Atsushi ABE. "JICST factual database. (3). JICST thermophysical and thermochemical property database." Journal of Information Processing and Management 31, no. 1 (1988): 41–55. http://dx.doi.org/10.1241/johokanri.31.41.

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Martinez, Jesus S., Eugenio-Felipe Santillan, Manuel Bossant, Davide Costa, and Maria-Eleni Ragoussi. "The new electronic database of the NEA Thermochemical Database Project." Applied Geochemistry 107 (August 2019): 159–70. http://dx.doi.org/10.1016/j.apgeochem.2019.05.007.

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Frandsen, Flemming, Kim Dam-Johansen, and Peter Rasmussen. "GFEDBASE — A pure substance trace element thermochemical database." Calphad 20, no. 2 (1996): 175–229. http://dx.doi.org/10.1016/s0364-5916(96)00025-9.

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Novak, Igor. "Thermochemical Database of Halomethanes, Halosilanes, Halophosphines, and Haloamines." Journal of Chemical Information and Computer Sciences 40, no. 2 (2000): 358–60. http://dx.doi.org/10.1021/ci990040q.

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Sukkaew, Pitsiri, Lars Ojamäe, Örjan Danielsson, Olof Kordina, and Erik Janzén. "Revisiting the Thermochemical Database of Si-C-H System Related to SiC CVD Modeling." Materials Science Forum 778-780 (February 2014): 175–78. http://dx.doi.org/10.4028/www.scientific.net/msf.778-780.175.

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Chemical vapor deposition of silicon carbide (SiC-CVD) is a complex process involving a Si-C-H system wherein a large number of reaction steps occur. To simulate such a system requires knowledge of thermochemical and transport properties of all the species involved in the process. The accuracy of this information consequently becomes a crucial factor toward the correctness of the outcome prediction. The database on thermochemical properties of well-known species such as small hydrocarbons has been established over decades and it is accurate and easily accessible. On the other hand, the database for less frequently used species such as organosilicons is still under development. Apart from the accuracy issue, a consistency in acquiring procedures, whether theoretical or experimental, is another factor controlling the final error of the simulated outcome. In this work, the thermochemical data for several important growth species for SiC CVD using the SiH4/CxHy/H2system has been calculated. For the most part an excellent agreement is seen with previously reported data, however for the organosilicons a larger deviation is detected and in particular for the CH3SiH2SiH species which shows a stark deviation from the CHEMKIN database.

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Haussener, Sophia. "(Invited) Solar Fuel Processing: Performance and Longevity Requirements and Trends." ECS Meeting Abstracts MA2023-02, no. 48 (2023): 2441. http://dx.doi.org/10.1149/ma2023-02482441mtgabs.

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I present the learnings from the Solar Fuels Database (SolarFuelsDB) and the review of the different solar fuels approaches [1] in terms of performance and longevity. The SolarFuelsDB is an open database for experimental demonstrations of solar to fuel devices (photoelectrochemical and solar thermochemical for water splitting and/or CO2 reduction) based on the FAIR principles. The database and the review aim to accelerate the development of such technologies. Utilizing this dataset and the review, I present a comprehensive review of photo-electrochemical and solar thermochemical devices, identify notable trends categorized by device taxonomy, architecture, and materials, and provide a second law analysis in order to identify potential of the various material systems and approaches. References [1] S. Haussener, Solar Energy, 10.1016/j.solener.2022.09.019, 2022.

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Tang, Kai, Eivind J. Øvrelid, Gabriella Tranell, and Merete Tangstad. "A Thermochemical Database for the Solar Cell Silicon Materials." MATERIALS TRANSACTIONS 50, no. 8 (2009): 1978–84. http://dx.doi.org/10.2320/matertrans.m2009110.

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Туманов, Владимир Евгеньевич, and Андрей Иванович Прохоров. "Electronic Database on Experimental Bond Dissociation Energies of Organic Compounds." Russian Digital Libraries Journal 24, no. 6 (2022): 1203–16. http://dx.doi.org/10.26907/1562-5419-2021-24-6-1203-1216.

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The presented web database on experimental homolytic bond dissociation energies in organic compounds is intended for use by a wide range of theoreticians and practitioners in free access. The paper provides a brief overview of the sources of the dissociation energies of bonds of organic molecules, which are calculated theoretically, measured experimentally and estimated from kinetic and thermochemical experimental data, their presentation in the Internet database. A web database on homolytic bond dissociation energies of organic compounds is presented. The reported bond dissociation energies are calculated from experimental kinetic and thermochemical data. Descriptions of experimental data sources, classes of organic compounds and calculation methods are given. The logical structure of the database and the description of the main fields of its tables are given. The main search form of the database interface is presented and an example of a search result for a specific organic compound is given. Bond dissociation energies are calculated at a temperature of 298.15 K, which is usually absent in most sources. The analogs of the present base are inferior to the latter in taking into account temperature correlations. Currently, work is underway to analyze and analyze the published data taking into account the entropy effects.

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Osugi, Jiro, Kyoko Eriguchi, and Kazuki Shimura. "Development of the JICST thermophysical and thermochemical property database system." Netsu Bussei 1, no. 2 (1987): 62–67. http://dx.doi.org/10.2963/jjtp.1.62.

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Dissertations / Theses on the topic "Thermochemical database"

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Siddons, Graham. "Thermochemical databases for light source simulation and modelling." Thesis, University of Sheffield, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.531147.

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Book chapters on the topic "Thermochemical database"

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Bridgwater, A. V., J. M. Double, and S. A. Bridge. "The IEA Thermochemical Database." In Research in Thermochemical Biomass Conversion. Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-2737-7_5.

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Pelton, Arthur D., William T. Thompson, christopher W. Bale, and Gunnar Eriksson. "F*A*C*T Thermochemical Database for Calculations in Materials Chemistry at High Temperatures." In Materials Chemistry at High Temperatures. Humana Press, 1990. http://dx.doi.org/10.1007/978-1-4612-0481-7_18.

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Bale, Christopher W., E. Bélisle, P. Chartrand, et al. "Recent Developments in Factsage Thermochemical Software and Databases." In Celebrating the Megascale. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-48234-7_11.

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Bale, Christopher W., E. Bélisle P. Chartrand, S. A. Decterov, et al. "Recent Developments in Factsage Thermochemical Software and Databases." In Celebrating the Megascale. John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118889657.ch11.

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Tang, Kai, Eivind J. Øvrelid, Gabriella Tranell, and Merete Tangstad. "Thermochemical and Kinetic Databases for the Solar Cell Silicon Materials." In Advances in Materials Research. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-642-02044-5_13.

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Goos, Elke, and György Lendvay. "Calculation of Molecular Thermochemical Data and Their Availability in Databases." In Cleaner Combustion. Springer London, 2013. http://dx.doi.org/10.1007/978-1-4471-5307-8_20.

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de Sousa, Anderson Aldelyan Ramalho, Joelda Dantas, Lucas Vinicius Borges Pereira, and Kelly Cristiane Gomes da Silva. "WTP SLUDGE: A BIBLIOMETRIC AND SYSTEMATIC REVIEW ON THERMOCHEMICAL CONVERSION TO BIOPRODUCTS AND SUSTAINABILITY." In The Impact of Innovation: Navigating Through Multidisciplinary Research. Seven Editora, 2025. https://doi.org/10.56238/sevened2024.031-097.

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This study addressed the challenges involved in managing waste from water treatment plants (WTPs), focusing on the significant production of sludge. The conversion of this sludge into bioproducts by pyrolysis was investigated, highlighting the environmental and economic benefits, exploring its potential as a raw material for renewable energy, eliminating waste and mitigating greenhouse gas emissions. Through a bibliometric review, which was governed by the laws of Lotka, Bradford and Zipf, and using the Web of Science and Scopus databases, the frequency of keywords, authors, articles and the most relevant journals in the area were identified. A systematic analysis was also carried out to deepen the findings around the topic. In this context of disseminated research, the geographical results indicate the leadership of Brazil in publications, followed by China. Among the most recurrent keywords around the topic are biomass , pyrolysis, biochar , charcoal, biofuels , life cycle and waste water treatment and thermochemical conversion . The journal with the most publications in this area was the Journal of Cleaner Production, with an impact factor of 9.8. Thus, this study provides a general understanding of the research on the use of WTP sludge, highlighting its environmental and energy importance. The topic involving the conversion of WTP sludge into bioproducts by pyrolysis fits in with several Sustainable Development Goals (SDGs) and ESG (Environmental, Social and Governance) principles, namely, it is mainly related to SDG 6, which seeks to ensure the availability and sustainable management of water, and SDG 7, which promotes the use of clean and affordable energy. In addition, it supports SDG 11 by contributing to sustainable cities and communities, and SDG 12 by promoting sustainable consumption and production patterns. From an ESG perspective, the study addresses environmental issues by encouraging the reduction of waste and emissions, and social issues by promoting the improvement of public health and quality of life through proper waste management. It also aligns with governance principles, by encouraging the implementation of sustainable management practices and transparency in environmental operations, promoting more responsible and sustainable development.

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Conference papers on the topic "Thermochemical database"

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Tumanov, Vladimir Evgen'vich, and Andrei Ivanovich Prokhorov. "Web database on bond dissociation energies of organic compounds." In 23rd Scientific Conference “Scientific Services & Internet – 2021”. Keldysh Institute of Applied Mathematics, 2021. http://dx.doi.org/10.20948/abrau-2021-21.

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The article presents a scientific service on the Internet "Bond Dissociation Energies of Organic Compounds Database". This web database contains experimental values of dissociation energies of homolytic bonds. The service is intended for use by a wide range of chemists, theorists and practitioners in the open access on the Internet. The paper provides a brief overview of the literature sources of the dissociation energies of bonds of organic molecules, which are calculated theoretically, measured experimentally and estimated from kinetic and thermochemical experimental data. Descriptions of experimental data sources, classes of organic compounds and calculation methods are given. The logical structure of the database and the description of the main fields of its tables are given. The architecture of the web database is presented. The main search form of the database interface is presented and examples of search results for a specific organic compound and a fragment of a chemical formula are given. For most compounds, the values of the bond dissociation energy are given at a temperature of 298.15 K, which is usually absent in most sources (taking into account temperature correlations). Currently, work is underway to analyze the published data taking into account the entropy effects.

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de Jager, B., and J. B. W. Kok. "Modeling of Turbulent Combustion of Lean Premixed Prevaporized Propane Using the CFI Combustion Model." In ASME Turbo Expo 2006: Power for Land, Sea, and Air. ASMEDC, 2006. http://dx.doi.org/10.1115/gt2006-90565.

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In this paper combustion of propane under gas turbine conditions is investigated with a focus on the chemistry and chemical kinetics in turbulent flames. The work is aimed at efficient and accurate modeling of the chemistry of heavy hydrocarbons, ie. hydrocarbons with more than one carbon atom, as occurring in liquid fuels for gas turbine application. On the basis of one dimensional laminar flame simulations with detailed chemistry, weight factors are determined for optimal projection of species concentrations on one or several composed concentrations, using the Computational Singular Perturbation (CSP) method. This way the species concentration space of the detailed mechanism is projected on a one dimensional space spanned by the reaction progress variable for use in a turbulent simulation. In the projection process a thermochemical database is used to relate with the detailed chemistry of the laminar flame simulations. Transport equations are formulated in a RaNS code for the mean and variance of the reaction progress variable. The turbulent chemical reaction source term is calculated by presumed shape probability density function averaging of the laminar source term in the thermochemical database. The combined model is demonstrated and validated in a simulation of a turbulent premixed prevaporized swirling propane/air flame at atmospheric pressure. Experimental data are available for the temperature field, the velocity field and the unburnt hydrocarbon concentrations. The trends produced by CFI compare reasonable to the experiments.

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Nie, M., M. Fischer, and G. Lohnert. "Advanced MCCI Modelling Based on Stringent Coupling of Thermal Hydraulics and Real Solution Thermochemistry in COSACO." In 10th International Conference on Nuclear Engineering. ASMEDC, 2002. http://dx.doi.org/10.1115/icone10-22196.

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The development of the MCCI code COSACO specifically addresses the ex-vessel MCCI phase of the core melt retention concept of the EPR. The general philosophy behind COSACO is a rigerous representation of thermochemical phenomena related to the MCCI. In particular, the code incorporates a real solution database to predict the simultaneous formation of solid and liquid phases as well as chemical reactions for a significant number melt constituents. This offers a great flexibility in terms of application to MCCIs involving reactor materials and to tests conducted with simulant melts. The approach to model heat transfer in oxidic melt pools is based on the phase segregation hypothesis. Besides a brief description of the principal models incorporated in COSACO, this paper highlights specific thermochemical effects that arose as part of post-test calculations of the tests MACE M3b and MACE M4 with this new code version. Particular attention is drawn to the effect of melt ejections on the pool temperature as well as to the evolution of solid volumetric fraction and of melt front progression during the MCCI. Finally, the application to a representative EPR specific sequence indicates that the principal objectives of the MCCI in the reactor pit can be safely fulfilled.

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Ayissi, Merlin Zacharie, Francis Bongne Mouzong, Bencherif Mohamed, Marcel Brice Obounou Akong, and Ruben Mouangue. "Study of Thermochemical and Transport Properties of Biodiesel from <italic>Azadirachta indica</italic>." In Automotive Technical Papers. SAE International, 2024. http://dx.doi.org/10.4271/2024-01-5065.

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<div class="section abstract"><div class="htmlview paragraph">This study proposes an investigation of the thermochemical and transport properties of biodiesel from <i>Azadirachta indica</i> (neem biodiesel). These properties are important in the CFD modeling process of hydrocarbon combustion. Two groups of properties are taken into account: on the one hand, the primary properties such as critical pressure, critical volume, critical temperature, boiling temperature, and normal melting point; on the other hand, secondary properties such as vapor pressure, liquid viscosity, latent heat of vaporization, liquid mass density, and surface tension. The group contribution model takes into account second-order groups used for the predictive proposition of primary properties. The secondary properties are generated by matrix programming of the available data. The primary properties thus determined are used as a digital database. After setting the boundary conditions, matrix writings are developed in the MATLAB code. The rendering obtained is exported in the form of a characteristic point gradient at the dependent parameter studied. The values obtained are as follows: 12.27 bar, 1111.39 cm<sup>3</sup>/mol, 752.72 bar, 587.35 K, and 334.70 K representing, respectively, the critical pressure, the critical volume, the critical temperature, the boiling temperature, and the normal melting point.</div></div>

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Cassol, Fabiano, Rogério Brittes, Francis Henrique Ramos França, and Ofodike A. Ezekoye. "Radiative Heat Transfer Modeling Using the CW and SLW Models in Gas Mixtures With Soot." In ASME 2012 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/imece2012-87653.

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This paper presents the computation of radiative heat transfer in a slab filled with a participating medium composed of CO2, H2O, and soot. The HITEMP 2010 spectral database is employed to obtain the necessary parameters for the prediction of radiative transfer in the non-isothermal, homogeneous medium. The spectral integration is performed with the spectral line weighted-sum-of-gray-gases (SLW) and the cumulative wavenumber (CW) models and compared with the line-by-line (LBL) benchmark solution. Since radiation heat transfer can sometimes be the dominant heat transfer mechanism in combustion processes, it is important to understand how the predicted thermochemical state depends on the radiation model for the composition, taking into account the complex dependence of the properties with the spectrum. The contribution of this work is to compare two detailed spectral model that are available in the literature and determine advantages and disadvantages in some practical, illustrative examples.

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Özdemir, Ozan Ç., Taylor N. Suess, Todd M. Letcher, and Stephen P. Gent. "Investigating the Structural Properties of Corn Stover at Macro and Fiber Levels." In ASME 2013 7th International Conference on Energy Sustainability collocated with the ASME 2013 Heat Transfer Summer Conference and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/es2013-18164.

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The purpose of this study is to analyze structural properties of biomass materials, namely corn stover. The structural properties of the biomass corn stover are examined at macro and fiber levels by performing a series of tests including three-point bending and tensile strength. Results of the stated tests are statistically analyzed. The goal of this analysis is to test the strength under loading from various directions to gather a full understanding of the structural properties of corn stalk fibers. Tests are performed using universal testing machines (UTMs). The results of these studies will be used to compile a database of the structural properties of biomass. These properties have the potential to be used in finite element computer simulations for structural analysis and bulk solid flows. The bulk fluid motion of the pulverized/chopped biomass can be simulated in storage and transportation equipment, including auguring screws and pneumatic conveyance systems, as well as devices for feeding biomass feedstocks in biorefineries. Traditional biochemical and thermochemical reactors operate as batch systems because of the difficulty of feeding the biomass feedstock in a continuous manner. Having a clearer background about the structural and rheological properties of biomass feedstock will help simulate and design the bulk-solid flows within storage bins and conveyance systems.

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Missoum, A., A. K. Gupta, and E. L. Keating. "Pyrolysis of Polyethylene Terephthalate and Bisphenol-A-Polycarbonate in a Laboratory Scale Thermal Destruction Facility." In ASME 1995 15th International Computers in Engineering Conference and the ASME 1995 9th Annual Engineering Database Symposium collocated with the ASME 1995 Design Engineering Technical Conferences. American Society of Mechanical Engineers, 1995. http://dx.doi.org/10.1115/cie1995-0763.

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Abstract Results of pyrolysis tests are presented from a laboratory scale thermal destruction facility on samples containing varying composition of polyethylene terephthalate (PET) and bisphenol-A-polycarbonate (PC) mixed with non-plastic material (cellulose). Equilibrium thermochemical calculations were performed under conditions of pyrolysis. Temperature was varied from 600 to 1400K. Data provided the effect of temperature and the chemical composition of the surrogate solid waste on the emissions of NOx, CO, CO2, HC and O2. Increase in temperature enhances thermal destruction behavior of the surrogate waste which results in maximum volume reduction of the waste and an increase in the volume and heating value of the product gases. The numerical calculations using equilibrium conditions show similar trends to those obtained experimentally. Under pyrolysis conditions, the measured levels of CO, CO2 and HC were lower than the calculated ones in the temperature range of 700–1000K and higher in the 1100–1400K range. In all tests the measured O2 concentrations were higher than the calculated results. In general the level of CO was found to be very high while CO2 decreased with an increase in temperature. These results suggest that the composition of the waste as well as the conditions under which the thermal destruction process takes place, (i.e., temperature and rate of heating) affects thermal destruction. These results reveal significant effect of controlled pyrolysis on the amount and nature of species formed. This information can assist in developing strategies for the design and operation of thermal destruction facilities.

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Gupta, A. K., E. Ilanchezhian, and E. L. Keating. "Influence of PVC on the Product Composition of Solid Waste During Thermal Destruction." In ASME 1994 International Computers in Engineering Conference and Exhibition and the ASME 1994 8th Annual Database Symposium collocated with the ASME 1994 Design Technical Conferences. American Society of Mechanical Engineers, 1994. http://dx.doi.org/10.1115/cie1994-0457.

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Abstract Equilibrium thermochemical calculations of a mixture of non-plastic and plastic surrogate solid waste are presented here under conditions of pyrolysis and combustion. The non-plastic waste is assumed to be cellulose while the plastic waste constituents contained the following different kinds of materials: polyethylene, polyvinyl chloride, polystyrene, polypropylene, polyethylene tetraphthalic, nylon, latex in the form of rubber, polyurethane, acetate and cellophane. The cellulose represents organic portion of the waste such as paper and cardboard. The mole fractions of different stable and unstable compounds formed during pyrolysis are significantly affected by the chemical properties of the waste. In general the amount of CO and H2O was found to remain very high at temperatures up to 2000K. while the CO2, H2O and CH4 decreased with the increase in temperature. The general trend with combustion at different mole fractions of oxygen was to achieve an increase of CO2, H2O, NO and NO2 while the concentrations of CH4, H2, CO and HCl showed a systematic decrease. The concentration and amount to different compounds formed were significantly affected with the amount of air and the chemical nature of the waste. The adiabatic flame temperature is significantly affected by the chemical composition of the plastic under conditions of combustion in air. Plastics yield significantly higher temperatures than the mixture of plastic and non-plastic waste. Experimental results showed good trend with the calculated results. Pyrolysis of waste at higher temperatures followed by combustion of resulting gases yield higher flame temperature and provides excess enthalpy of flames. The results show significant effect of controlled combustion on the amount and nature of chemical species formed as well as the subsequent flame temperature. This information can assist in developing strategies in the design and operation of facilities being used for the permanent disposal of wastes containing varying amounts of plastics.

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Almeldein, Ahmed, and Noah Van Dam. "Accelerating Chemical Kinetics Calculations With Physics Informed Neural Networks." In ASME 2022 ICE Forward Conference. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/icef2022-90371.

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Abstract Detailed chemical kinetics calculations can be very computationally expensive, and so various approaches have been used to speed up combustion calculations. Deep neural networks (DNNs) are one promising approach that has seen significant development recently. Standard DNNs, however, do not necessarily follow physical constraints such as conservation of mass. Physics Informed Neural Networks (PINNs) are a class of neural networks that have physical laws embedded within the training process to create networks that follow those physical laws. A new PINN-based DNN approach to chemical kinetics modeling has been developed to make sure mass fraction predictions adhere to the conservation of atomic species. The approach also utilizes a mixture-of-experts (MOE) architecture where the data is distributed on multiple sub-networks followed by a softmax selective layer. The MOE architecture allows the different sub-networks to specialize in different thermochemical regimes, such as early stage ignition reactions or post-flame equilibrium chemistry, then the softmax layer smoothly transitions between the sub-network predictions. This modeling approach was applied to the prediction of methane-air combustion using the GRI-Mech 3.0 as the reference mechanism. The training database was composed of data from 0D ignition delay simulations under initial conditions of 0.2–50 bar pressure, 500–2000 K temperature, an equivalence ratio between 0 and 2, and an N2-dilution percentage of up to 50%. A wide variety of network sizes and architectures of between 3 and 20 sub-networks and 6,600 to 77,000 neurons were tested. The resulting networks were able to predict 0D combustion simulations with similar accuracy and atomic mass conservation as standard kinetics solvers while having a 10–50× speedup in online evaluation time using CPUs, and on average over 200× when using a GPU.

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Büyükuslu, Ö. K., F. Tang, M. Baben, and S. Petersen. "Process modelling and high-throughput thermochemical calculations using ChemApp for Python." In 12th International Conference of Molten Slags, Fluxes and Salts (MOLTEN 2024) Proceedings. Australasian Institute of Mining and Metallurgy (AusIMM), 2024. http://dx.doi.org/10.62053/jnqw7969.

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GTT-Technologies’ ChemApp for Python was developed to provide a powerful, easy to use interface to ChemApp for a programming language highly popular with scientists and engineers. It is used, for instance, by GTT to develop program modules such as the CALPHAD Optimiser for the FactSage™ software, by customers to move from interactive FactSage calculations to perform versatile scripting with Python, and by GTT and its partners in research projects in the area of materials informatics. Computational thermochemistry is fundamental for advancing sustainable metallurgy and creating new alloy compositions for engineering applications. Materials informatics involves handling vast amounts of data and complex workflows. GTT’s approach uses ChemApp for Python and the FactSage thermodynamic databases to design recyclable alloys from the start, incorporating a higher percentage of scraps while aiming to simplify the workflows to simulate material design steps. Challenges arise due to recycling scraps, introducing more elements for consideration. CALPHAD-based databases accurately cover materials from primary metallurgy, but additional data for minority and critical elements is crucial for precise computational modelling. GTT combines machine learning-based ab-initio databases with traditional CALPHAD databases to cover the complete chemical space with appropriate accuracy. The design of a hardfacing alloy through a high-throughput materials informatics approach is used as a demonstrator of the current possibilities.

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Reports on the topic "Thermochemical database"

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Besmann, Theodore M., Johnathan Ard, Stephen Utlak, Jake W. Mcmurray, and Robert Alexander Lefebvre. Status of the salt thermochemical database. Office of Scientific and Technical Information (OSTI), 2019. http://dx.doi.org/10.2172/1559647.

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Manohar S. Sohal, Matthias A. Ebner, Piyush Sabharwall, and Phil Sharpe. Engineering Database of Liquid Salt Thermophysical and Thermochemical Properties. Office of Scientific and Technical Information (OSTI), 2010. http://dx.doi.org/10.2172/980801.

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Reed, Donald T., Xavi Gaona, and Marilena Ragoussi. Thermochemical Database (TDB) Project course: Thermodynamic data collection and assessment. Office of Scientific and Technical Information (OSTI), 2017. http://dx.doi.org/10.2172/1396092.

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Burcat, A., B. Ruscic, and Chemistry. Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables). Office of Scientific and Technical Information (OSTI), 2005. http://dx.doi.org/10.2172/925269.

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Ristić, Alenka. Development and Characterization of Improved Thermochemical Materials. IEA SHC, 2021. http://dx.doi.org/10.18777/ieashc-task58-2024-0001.

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The Subtask 2T focuses on the development of improved TCM materials, which are based on sorption (micro/mesoporous solids and liquids (hydroxides)), chemical reactions (salt hydrates and metal oxides/hydroxides) and combinations (zeolites / graphite + salt hydrates / metal). The activities of the Subtask 2T include the listing of new and improved existing materials, determination of material properties, measurement of thermo-physical properties and expanding the database implemented within the previous task.

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