Results 21 to 30 of about 155,645 (265)

Thermodynamic modelling of the binary indium-lithium system, a promising li-ion battery material [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2022
The binary In – Li system is a promising Li-ion battery anode material as well as a part of the important ternary Ge – In – Li system. The thermodynamic descriptions of metallic systems are widely used to retrieve information necessary for alloy ...
Gierlotka W., Gąsior W., Dębski A., Zabrocki M.   +3 more
doaj   +1 more source

Thermodynamic data for cement clinkering [PDF]

Cement and Concrete Research, 2020
The proportions of cement clinker phases produced by the pyro-processing of a raw-material mix are often predicted through the Bogue equations, established in the 1930s; however, the Bogue approach is limited in its applicability. This presents a challenge as the cement industry is seeking innovative and more environmentally friendly cement clinker ...
Hanein, T., Glasser, F.P., Bannerman, M.N.   +2 more
openaire   +3 more sources

Thermodynamic Stability Areas of Polyvanadates of Alkaline Earth Metals

Journal of Chemistry, 2019
A thermodynamic method of the global Gibbs energy variation calculation for describing heterogeneous equilibria of transformations of calcium, strontium, and barium polyvanadates, that occur in systems MeO-V2O5-H2O, where Me is the alkaline earth element,
Igor Povar, Inga Zinicovscaia, Oxana Spinu, Boris Pintilie   +3 more
doaj   +1 more source

BACKONE equation of state for Cis-1, 3, 3, 3-tetrafluoropropene (R1234ze(Z))

Vietnam Journal of Mechanics, 2018
This paper presents the study on the determination of the thermodynamic properties of Cis-1,3,3,3-tetrafluoropropene (R1234ze(Z)) with the BACKONE equation of state.
Phan Thi Thu Huong, Lai Ngoc Anh
doaj   +1 more source

The need for reliable data in computational thermodynamics [PDF]

High Temperatures-High Pressures, 2020
Computational methods have become indispensable tools for efficient development and processing of new materials and have led to the new discipline of integrated computational materials engineering (ICME). The CALPHAD (calculation of phase diagrams) method has been identified as one of the pillars of ICME.
openaire   +2 more sources

Application of ITC-Based Characterization of Thermodynamic and Kinetic Association of Ligands With Proteins in Drug Design

Frontiers in Pharmacology, 2018
A comprehensive characterization of the thermodynamic and kinetic profiling of ligands binding to a given target protein is crucial for the hit selection as well as the hit-to-lead-to-drug evolution.
Haixia Su, Haixia Su, Yechun Xu, Yechun Xu   +3 more
doaj   +1 more source

Thermodynamic description of the C-Ge and C-Mg systems [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2010
The thermodynamic modeling for the C-Ge and C-Mg systems is performed by the CALPHAD method. The enthalpy of formation for Mg2C3, the experimental value of which is not available in the literature, is obtained via first-principles calculation to refine ...
Hu B., Du Y., Xu H., Sun W., Zhang W.W., Zhao D.   +5 more
doaj   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

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

Ruthenium redox equilibria: 1. Thermodynamic stability of Ru(III) and Ru(IV) hydroxides

Journal of Electrochemical Science and Engineering, 2016
On the basis of the selected thermodynamic data for Ru(III) and Ru(IV) compounds in addition to original thermodynamic and graphical approach used in this paper, the thermodynamic stability areas of sparingly soluble hydroxides as well as the repartition
Igor Povar, Oxana Spinu
doaj   +1 more source