Illustrative Tutorials for ProThermDB: Thermodynamic Database for Proteins and Mutants

2021 ◽  
Vol 1 (11) ◽  
Author(s):  
A. Kulandaisamy ◽  
Rahul Nikam ◽  
K. Harini ◽  
Divya Sharma ◽  
M. Michael Gromiha
Keyword(s):  
Thermodynamic Database

Thermodynamic database MALT for Windows with gem and CHD

Calphad ◽  
2002 ◽  
Vol 26 (2) ◽  
pp. 155-166 ◽  
Author(s):  
Harumi Yokokawa ◽  
Shigeru Yamauchi ◽  
Takafumi Matsumoto
Keyword(s):  
Thermodynamic Database

TAF-ID: An international thermodynamic database for nuclear fuels applications

Calphad ◽  
2021 ◽  
Vol 72 ◽  
pp. 102212
Author(s):  
C. Guéneau ◽  
N. Dupin ◽  
L. Kjellqvist ◽  
E. Geiger ◽  
M. Kurata ◽  
...  
Keyword(s):  
Thermodynamic Database ◽  
Nuclear Fuels

Thermodynamic Database of P2O5-containing Oxide Systems for the Dephosphorization Process in Steelmaking

2013 ◽  
Vol 32 (3) ◽  
pp. 247-254 ◽  
Author(s):  
In-Ho Jung ◽  
Pierre Hudon ◽  
Wan-Yi Kim ◽  
Marie-Aline van Ende ◽  
Miftaur Rahman ◽  
...  
Keyword(s):  
Thermodynamic Modeling ◽  
Basic Oxygen Furnace ◽  
Oxide System ◽  
Thermodynamic Database ◽  
Experimental Investigations ◽  
Oxide Systems ◽  
Basic Oxide ◽  
Basic Oxygen ◽  
Process Route ◽  
P Removal

AbstractThe Na2O-MgO-CaO-FeO-Fe2O3-Al2O3-SiO2-P2O5 system is a basic oxide system for the Basic Oxygen Furnace (BOF) process as well as the hot metal dephosphorization process. Numerous experimental investigations on this oxide system are being carried out to find out an advanced process route for P removal from molten iron. In spite of their industrial importance, however, phase equilibria in oxide systems containing P2O5 have not been well investigated due to the complexity of their chemistry. No systematic thermodynamic modeling of these systems has been conducted to date, either. In order to meet the strong demands of steelmaking and other industries, new systematic thermodynamic modeling of the P2O5-containing oxide systems (Na2O-MgO-CaO-FeO-Fe2O3-Al2O3-SiO2-P2O5) and key phase diagram experiments have been carried out over the past years. In the present study, the results of the thermodynamic modeling of unary, binary and ternary P2O5-containing systems and the applications of the thermodynamic database to the dephosphorization by multi-component slag in BOF process are presented in comparison with experimental data. All thermodynamic calculations were performed using FactSage thermodynamic software.

scholarly journals Modeling molten salt reactor thermochemistry and applications using the molten salt thermodynamic database

2020 ◽  
Author(s):  
Jake Mcmurray ◽  
Juliano Schorne-Pinto ◽  
Johnathan Ard ◽  
Theodore Besmann ◽  
Matthew Christian ◽  
...  
Keyword(s):  
Molten Salt ◽  
Thermodynamic Database ◽  
Molten Salt Reactor

CSUTDCC1—A thermodynamic database for multicomponent cemented carbides

2014 ◽  
Vol 42 ◽  
pp. 57-70 ◽  
Author(s):  
Yingbiao Peng ◽  
Yong Du ◽  
Peng Zhou ◽  
Weibin Zhang ◽  
Weimin Chen ◽  
...  
Keyword(s):  
Thermodynamic Database ◽  
Cemented Carbides

scholarly journals NTDB: Thermodynamic Database for Nucleic Acids

2001 ◽  
Vol 29 (1) ◽  
pp. 230-233 ◽  
Author(s):  
W. L. A. K. Chiu
Keyword(s):  
Nucleic Acids ◽  
Thermodynamic Database

Thermodynamic Aspects of Tin Segregation during Solidification of Aluminium Alloys

2009 ◽  
Vol 618-619 ◽  
pp. 183-190 ◽  
Author(s):  
Rainer Schmid-Fetzer
Keyword(s):  
Experimental Data ◽  
Aluminium Alloys ◽  
Thermodynamic Database ◽  
Multicomponent Alloys ◽  
Scheil Simulation ◽  
Solidification Simulation ◽  
Software Packages

When trying to calculate the approximate constitution of as-cast tin containing aluminium alloys one has to cope with a combination of intricacies: (i) Scheil solidification simulation may reflect strong enrichment of alloying components, especially in multicomponent alloys, thus leaving the safe ground of the underlying thermodynamic database. (ii) Liquid demixing often intensifies by addition of many components to Al-Sn alloys, thus forming monotectic reactions, boosting the segregation and aggravating the first effect. (iii) Scheil simulation in multicomponent Al-x-y-z-Sn alloys not only combines the first two problems, moreover, the current versions of major thermodynamic software packages are not able to perform the Scheil simulation if liquid demixing and monotectic reactions occur. These intricacies are worked out and the development of a dedicated Al-Si-Cu-Mg-Sn thermodynamic database for large composition ranges is presented. Calculations are compared to experimental data of an Al-7.5Si-3.5Cu-0.3Mg-0.1Sn alloy and the need for specific follow-up work is identified.

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