Results 31 to 40 of about 50,405 (263)

LFER and the Effect of Temperature on Oxyanion Adsorption by Goethite [PDF]

E3S Web of Conferences, 2019
A linear relationship between the Gibbs free energy, ΔGr,H+, of the aqueous complex deprotonation reaction, and the Gibbs free energy, ΔGr,ads, of bidentate surface complexation reaction of oxyanions was derived from modelling of temperature dependent ...
Dabizha Anna, Vlasova Nataliya, Kersten Michael   +2 more
doaj   +1 more source

Corrosion and Process Analysis of a Preoxidized MgO Recyclate‐Based Cermet Anode in Laboratory‐Scale Na‐Cryolite Molten Salt Electrolysis of Aluminum at 1000°C

Advanced Engineering Materials, EarlyView.
EDX elemental map of the pre‐oxidized MgO–steel cermet anode cross section after electrolysis. The development of inert anodes for aluminum electrolysis remains challenging due to the high corrosivity of cryolite‐based melts at 950°C–1000°C. This study investigates the corrosion and process behavior of a carbon‐free MgO–steel cermet anode derived from ...
Alexander Adamczyk, Farhan Hossain, Felipe A. Garcia Paz, Serhii Yaroshevskyi, Felix Drechsler, Daniel Vogt, Christos G. Aneziris, Alexandros Charitos   +7 more
wiley   +1 more source

Estimation of Activity and Molar Excess Gibbs Energy of Binary Liquid Alloys Al-Cu, Al-Ni, and Al-Fe from the Partial Radial Distribution Function Simulated by Ab Initio Molecular Dynamics

Metals, 2023
To accurately and conveniently obtain the thermodynamic data of binary liquid alloys, a new method is proposed in this study. It combines ab initio molecular dynamics (AIMD) simulation with a thermodynamic model to estimate the activity and molar excess ...
Yi Lu, Xiumin Chen, Tianao Zhang, Jiulong Hang, Dongping Tao   +4 more
doaj   +1 more source

Impact of Pre‐Oxidation Treatments on a Recycled MgO/Steel‐Composite as Carbon Free Anode in Aluminum‐Electrolysis Environments

Advanced Engineering Materials, EarlyView.
Cermets (60 vol.% AISI 316L stainless steel, 40 vol.% recycled MgO), intended for use in aluminum electrolysis, were pre‐oxidized in three furnaces with different heating technologies and subjected to a cryolite corrosion test. The different atmospheres influenced the formation of oxide layers, which in turn affected corrosion resistance and ...
Patricia Kaiser, Felix Drechsler, Nora Brachhold, Florian Kerber, Christos G. Aneziris   +4 more
wiley   +1 more source

The Melting Point of Crystalline Copolymers – Applying Materials Simulation

CHIMIA, 1998
The defect Gibbs energy of hydroxyvalerate comonomer inclusions into the crystals made up by random copolymers of poly(?-hydroxybutyrate-co-?-hydroxyvalerate) (PHB/HV) is calculated by means of the thermodynamic integration approach. The result
Jürgen Wendling, Ulrich W. Suter
doaj  

Arsenate and Arsenite Reaction Kinetics with Ferric Hydroxides Using Quantum Chemical Calculations

Chimica Techno Acta, 2018
The knowledge of the mechanism involved in the process of adsorption and desorption of arsenate and arsenite with ferric hydroxides is important to address the water toxicity problems and to tackle the adverse effect of these substances in nature.
Cijin J. George, Sougata Santra, G. V. Zyryanov, Kousik Giri   +3 more
doaj   +1 more source

Estimation of viscosity for some silicate ternary slags [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2014
A new method, combining KTH model with geometrical model (General solution model by Chou) to estimate viscosity of some ternary silicate slags, was proposed in this work.
Shu Q., Wang L., Chou K.C.
doaj   +1 more source

First-Principles Calculations of Stable Geometric Configuration and Thermodynamic Parameters of Cadmium Sulfide Thin-Film Condensates

Фізика і хімія твердого тіла, 2021
Thin-film CdS layers obtained by the open evaporation method in vacuum are considered and cluster models for calculation of crystal, band structure and thermodynamic parameters are proposed.
Z. Oleksyn, B. Naidych, O. Chernikova, L. Glowa, Y. Ogorodnik, M. Solovyov, V. Vashchynskyi, R. Yavorskyi, G. Il’chuk   +8 more
doaj   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach

Journal of Cheminformatics
The Gibbs free energy of an inorganic material represents its maximum reversible work potential under constant temperature and pressure. Its calculation is crucial for understanding material stability, phase transitions, and chemical reactions, thus ...
Raheel Hammad, Sownyak Mondal
doaj   +1 more source