Results 31 to 40 of about 3,006,412 (323)

Thermodynamic calculations in ternary titanium–aluminium–manganese system [PDF]

Journal of the Serbian Chemical Society, 2008
Thermodynamic calculations in the ternary Ti–Al–Mn system are shown in this paper. The thermodynamic calculations were performed using the FactSage thermochemical software and database, with the aim of determining thermodynamic properties, such as ...
ANA I. KOSTOV, DRAGANA T. ZIVKOVIC
doaj   +3 more sources

Assessment techniques, database design and software facilities for thermodynamics and diffusion [PDF]

, 2007
The purpose of this article is to give a set of recommendations to producers of assessed thermodynamic data, who may be involved in either the critical evaluation of limited chemical systems or the creation and dissemination of larger thermodynamic ...
A. Watson, Andersson, Ansara, Ansara, B. Sundman, Bale, Baricco, C. Wang, Campbell, Chang, Chen, Chen, Cheynet, Choi, D. Andersson, Davies, Davydov, de Boer, Dinsdale, Emelianenko, Ferro, Ferro, Feufel, Hallstedt, Hari Kumar, Hillert, Hillert, Hillert, Hultgren, Janz, Kaptay, Kevorkov, Kubaschewski, Kussofsky, L. Eleno, L. Zabdyr, Lakiza, Lukas, Lukas, Lupis, M. Zinkevich, Mao, Massalski, Mirkovic, O. Fabrichnaya, Ohno, Okamoto, P.Y. Chevalier, Pelton, R. Schmid-Fetzer, Schmid-Fetzer, Schnurre, Shim, Turchanin, Turchi, U.R. Kattner, Yan   +56 more
core   +4 more sources

Thermodynamic modeling of the Al–Cr–Mo–Ni system

AIP Advances, 2023
The Al–Cr–Mo–Ni system is of technical interest because it is an essential system for the thermodynamic modeling of systems related to the Ni- and NiAl-based superalloys.
Jian Peng, Wei Huang, Man Xu, Shulin Wang, Zhigang Xu, Wenjun Li, Junjun Wang, Chuanbin Wang, Peter Franke, Hans J. Seifert   +9 more
doaj   +1 more source

Idaho database of solution thermodynamics

Journal of Molecular Liquids, 2021
Abstract The “Idaho Database of Solution Thermodynamics” (IDST, https://idst.inl.gov/ ) was created by collecting literature vapor liquid equilibrium (VLE) data in the form of practical osmotic coefficients, ϕ m , and solute molal activity coefficients, γ B ( m ) , for binary solutions (solute-solvent).
Brendan P. Feeley, Michael A. Overton, Matthew M. Galloway, Thibaut J. Lecrivain, Aaron D. Wilson   +4 more
openaire   +1 more source

PLBD: protein–ligand binding database of thermodynamic and kinetic intrinsic parameters

Database J. Biol. Databases Curation, 2023
We introduce a protein–ligand binding database (PLBD) that presents thermodynamic and kinetic data of reversible protein interactions with small molecule compounds.
D. Linge, M. Gedgaudas, Andrius Merkys, V. Petrauskas, A. Vaitkus, A. Grybauskas, V. Paketurytė, A. Zubrienė, A. Zaksauskas, Aurelija Mickevičiūtė, Joana Smirnovienė, L. Baranauskienė, E. Capkauskaite, V. Dudutiene, E. Urniežius, A. Konovalovas, Egidijus Kazlauskas, K. Shubin, H. Schiöth, Wen-Yih Chen, J. Ladbury, S. Gražulis, D. Matulis   +22 more
semanticscholar   +1 more source

NTDB: Thermodynamic Database for Nucleic Acids [PDF]

Nucleic Acids Research, 2001
A new thermodynamic database for normal and modified nucleic acids has been developed. This Thermodynamic Database for Nucleic Acids (NTDB) includes sequence, structure and thermodynamic information as well as experimental methods and conditions. In this release, there are 1851 sequences containing both normal and modified nucleic acids.
W L, Chiu, C N, Sze, L N, Ip, S K, Chan, S C, Au-Yeung   +4 more
openaire   +2 more sources

New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups [PDF]

, 2011
We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) at room temperature.
Booth, A. M., Krieger, U. K., Lienhard, D. M., Marcolli, C., McFiggans, G., Peter, T., Seinfeld, J. H., Soonsin, V., Topping, D. O., Zuend, A.   +9 more
core   +3 more sources

Quantified Uncertainty in Thermodynamic Modeling for Materials Design [PDF]

, 2019
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing materials.
Bocklund, Brandon J, Liu, Zi-Kui, Otis, Richard A, Paulson, Noah H, Stan, Marius   +4 more
core   +2 more sources

A critical examination of compound stability predictions from machine-learned formation energies [PDF]

, 2020
Machine learning has emerged as a novel tool for the efficient prediction of material properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional Theory (DFT ...
Bartel, CJ, Ceder, G, Dunn, A, Jain, A, Trewartha, A, Wang, Q   +5 more
core   +3 more sources

Solidification Calculations of Precious Alloys and Al-Base Alloys for Additive Manufacturing

Metals, 2022
In this paper, we report two cases studies where solidification processes were successfully investigated with CALPHAD-based methodologies. The first one refers to the use of thermodynamic databases to describe the solidification processes of a precious ...
Federico Scaglione, Sergio Arnaboldi, Cristian Viscardi, Marcello Baricco, Mauro Palumbo   +4 more
doaj   +1 more source