Results 31 to 40 of about 35,918 (305)

Computational Thermodynamics and Kinetics in Materials Modelling and Simulations [PDF]

, 2007
Over the past two decades, Computational Thermodynamics and Kinetics have been tremendously contributed to materials modeling and simulations and the demands on quantitative conceptual design and processing of various advanced materials arisen from ...
Sundman, Bo, Hillert, Mats,, Shi, Ping-Fang, Agren, John, Höglund, Lars, Ågren, John,, Qing, Chen, Chen, Qing, Sundman, Bo,, Engström, Anders, Hillert, Mats, Höglund, Lars,   +11 more
core   +1 more source

Mixed Metal Oxide Systems Applied to Thermochemical Storage of Solar Energy: Benefits of Secondary Metal Addition in Co and Mn Oxides and Contribution of Thermodynamics

Applied Sciences, 2018
Thermochemical energy storage is promising for the long-term storage of solar energy via chemical bonds using reversible redox reactions. The development of thermally-stable and redox-active materials is needed, as single metal oxides (mainly Co and Mn ...
Laurie André, Stéphane Abanades, Laurent Cassayre   +2 more
doaj   +1 more source

Thermodynamics-Informed Neural Network (TINN) for Phase Equilibrium Calculations Considering Capillary Pressure

, 2021
The thermodynamic properties of fluid mixtures play a crucial role in designing physically meaningful models and robust algorithms for simulating multi-component multi-phase flow in subsurface, which is needed for many subsurface applications.
Tao Zhang, Shuyu Sun, Sun, Shuyu, Zhang, Tao   +3 more
core   +1 more source

Augmenting zero-Kelvin quantum mechanics with machine learning for the prediction of chemical reactions at high temperatures

Nature Communications, 2021
Computational material design often does not account for temperature effects. The present manuscript combines quantum-mechanics based calculations with a machine-learned correction to establish a unified thermodynamics framework for accurate prediction ...
Jose Antonio Garrido Torres, Vahe Gharakhanyan, Nongnuch Artrith, Tobias Hoffmann Eegholm, Alexander Urban   +4 more
doaj   +1 more source

Use of computational thermodynamics in process engineering education [PDF]

, 2018
Thermodynamics can be widely used in various areas of science and practice. For instance, it is widely considered as one of the key elements in the higher education of process (or chemical) engineering.
Heikkinen, Eetu-Pekka, Antti Roine, Roine, Antti, Eetu-Pekka Heikkinen, Roine, A. (Antti), Heikkinen, E.-P. (Eetu-Pekka)   +5 more
core   +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

Use of computational thermodynamics software to determine the influence of CaO, FeO and SiO2 on hot metal dephosphorization efficiency

Journal of Materials Research and Technology, 2020
The properties of the mixtures used in hot metal dephosphorization, such as solid and liquid fraction phases, CaO and FeO activity and viscosity, are determinant for the process efficiency. The influence of these properties on hot metal dephosphorization
Caio Vaccari Silva, Felipe Costa Broseghini, Eduardo Junca, Felipe Fardin Grillo, José Roberto de Oliveira   +4 more
doaj   +1 more source

Landauer principle and thermodynamics of computation

Reports on Progress in Physics
Abstract According to the Landauer principle, any logically irreversible process accompanies entropy production, which results in heat dissipation in the environment. Erasing of information, one of the primary logically irreversible processes, has a lower bound on heat dissipated into the environment, called the Landauer bound (LB ...
Pritam Chattopadhyay, Avijit Misra, Tanmoy Pandit, Goutam Paul   +3 more
openaire   +5 more sources

Brownian Computation Is Thermodynamically Irreversible [PDF]

Foundations of Physics, 2013
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
openaire   +2 more sources

Challenges and frontiers of computational modelling of biomolecular recognition

QRB Discovery, 2022
Biomolecular recognition including binding of small molecules, peptides and proteins to their target receptors plays a key role in cellular function and has been targeted for therapeutic drug design. However, the high flexibility of biomolecules and slow
Jinan Wang, Apurba Bhattarai, Hung N. Do, Yinglong Miao   +3 more
doaj   +1 more source