Results 51 to 60 of about 3,006,412 (323)

ProTherm: Thermodynamic Database for Proteins and Mutants [PDF]

Nucleic Acids Research, 1999
The first release of the Thermodynamic Database for Proteins and Mutants (ProTherm) contains more than 3300 data of several thermodynamic parameters for wild type and mutant proteins. Each entry includes numerical data for unfolding Gibbs free energy change, enthalpy change, heat capacity change, transition temperature, activity etc., which are ...
M M, Gromiha, J, An, H, Kono, M, Oobatake, H, Uedaira, A, Sarai   +5 more
openaire   +2 more sources

First-principles thermodynamic modeling for the Al-Nb-Ni ternary system

Science and Technology of Advanced Materials: Methods
In CALPHAD methodology, used for thermodynamic database construction, the first-principles calculations based on the density functional theory have increasingly become important tool to provide an input data for assessing the thermodynamic database.
Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda   +2 more
doaj   +1 more source

Thermodynamic Description of Ternary Fe-B-X Systems. Part 5: Fe-B-Si [PDF]

Archives of Metallurgy and Materials, 2019
Thermodynamic descriptions of the ternary Fe-B-Si system and its binary sub-system, B-Si, are developed in the context of a new Fe-B-X (X = Cr, Ni, Mn, V, Si, Ti, C) database.
J. Miettinen, V-V. Visuri, T. Fabritius, N. Milcheva, G. Vassilev   +4 more
doaj   +1 more source

Remnants of an ancient metabolism without phosphate [PDF]

, 2017
Phosphate is essential for all living systems, serving as a building block of genetic and metabolic machinery. However, it is unclear how phosphate could have assumed these central roles on primordial Earth, given its poor geochemical accessibility.
Goldford, Joshua E., Hartman, Hyman, Segrè, Daniel, Smith, Temple F.   +3 more
core   +1 more source

On the Timescale of Magma Ocean Solidification and Its Chemical Consequences: 1. Thermodynamic Database for Liquid at High Pressures

Journal of Geophysical Research: Solid Earth, 2019
We present a new method to construct an internally consistent thermodynamic model using a compilation of high‐pressure melting experiments. The steepest descent method and Monte Carlo sampling are combined to constrain all model parameters simultaneously
Y. Miyazaki, J. Korenaga
semanticscholar   +1 more source

TCHEA1: A Thermodynamic Database Not Limited for “High Entropy” Alloys

, 2017
In this paper we report a thermodynamic database which was developed by using the CALPHAD approach. The TCHEA1 database includes 15 chemical elements (Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Ta, Ti, V, W and Zr).
Huahai Mao, Hai-lin Chen, Qing Chen
semanticscholar   +1 more source

Effect of Thermodynamic Database Selection on the Estimated Aqueous Uranium Speciation

Goldschmidt Abstracts, 2019
A complete and accurate set of thermodynamic data for aqueous uranium species is necessary in order to determine the toxicity of uranium in water, to predict its fate in the environment and to design possible remediation strategies for polluted ...
Xinyu Wang, Zeming Shi, D. Kinniburgh, Laishi Zhao, S. Ni, Ruilin Wang, Yun Hou, Ke Cheng, Bocheng Zhu   +8 more
semanticscholar   +1 more source

Thermodynamic Database for Mg Alloys—Progress in Multicomponent Modeling

Metals, 2012
Progress in systematic development of a thermodynamic database for Mg alloys with 21 components is reported. Models for multicomponent alloys are built in a methodical approach from quantitative descriptions of unary, binary and ternary subsystems. For a
Joachim Gröbner, Rainer Schmid-Fetzer
doaj   +1 more source

Development of fission product chemistry database ECUME for the LWR severe accident

Mechanical Engineering Journal, 2020
We extended the first version of fission product (FP) chemistry database named ECUME (Effective Chemistry database of fission products Under Multiphase rEaction).
Shuhei MIWA, Kunihisa NAKAJIMA, Naoya MIYAHARA, Shunichiro NISHIOKA, Eriko SUZUKI, Naoki HORIGUCHI, Jiazhan LIU, Faoulat MIRADJI, Junpei IMOTO, Afiqa MOHAMAD, Gaku TAKASE, Hidetoshi KARASAWA, Masahiko OSAKA   +12 more
doaj   +1 more source

Thermodynamically Informed Nuclear Fuel Codes—A Review and Perspectives

Thermo, 2021
A number of codes are used to predict various aspects of nuclear fuel performance and safety, ranging from conventional fuel performance codes to simulate normal operating conditions to integral engineering codes to simulate severe accident behaviour ...
Markus H. A. Piro
doaj   +1 more source