Results 41 to 50 of about 22,587 (278)
Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation [PDF]
, 2020 Non-adiabatic chemical reaction refers to the electronic excitation during reactions. This effect cannot be modeled by the ground-state Born-Oppenheimer molecular dynamics (BO-MD), where the electronic structure is at the ground state for every step of ...
Wang, LW, Zheng, F
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Advanced Engineering Materials, Volume 27, Issue 6, March 2025.The stability criteria affecting the formation of high‐entropy alloys, particularly focusing in supersaturated solid solutions produced by mechanical alloying, are analyzed. Criteria based on Hume–Rothery rules are distinguished from those derived from thermodynamic relations. The formers are generally applicable to mechanically alloyed samples.
Javier S. Blázquez +5 more
wiley +1 more source
Case Studies in Thermal Engineering, 2023 Metoprolol is a beta-blocker agent, widely used to treat hypertension, and some heart diseases. However, due to low bioavailability and short half-life of this drug, the dose and the frequency of its daily use are high, causes to some digestive problems ...
Saad M. Alshahrani +3 more
doaj +1 more source
How interface geometry dictates water's thermodynamic signature in hydrophobic association
, 2011 As a common view the hydrophobic association between molecular-scale binding partners is supposed to be dominantly driven by entropy. Recent calorimetric experiments and computer simulations heavily challenge this established paradigm by reporting that ...
Dzubiella, Joachim
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The Born Formula Describes Enthalpy of Ions Solvation [PDF]
ISRN Thermodynamics, 2012 The process of ion solvation has been studied in the reversible system using the Van't Hoff equilibrium box. It is shown that the Born formula for solvation energy describes a change in enthalpy rather than in Gibbs energy.
openaire +1 more source
Advanced Engineering Materials, EarlyView.Geometry‐driven thermal behavior in wire‐arc additive manufacturing (WAAM) influences microstructural evolution during nonequilibrium solidification of a chemically complex Fe–Cr–Nb–W–Mo–C nanocomposite system. By comparing different deposits configurations, distinct entropy–cooling rate correlations, segregation, and carbide evolution are revealed ...
Blanca Palacios +5 more
wiley +1 more source
Compensation Relationships in the Solvation Thermodynamics of Proton Acceptors in Aliphatic Alcohols
LiquidsSolvent association and solute–solvent complexation are known to influence the relationship between the thermodynamic functions of solvation, known as the compensation relationship.
Boris N. Solomonov +2 more
doaj +1 more source
Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces
, 2013 Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the structure and ...
Baer, Marcel D. +4 more
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Stacking of oligo and polythiophenes cations in solution: surface tension and dielectric saturation [PDF]
, 2005 The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum ...
Fattebert, Jean-Luc +2 more
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Advanced Engineering Materials, EarlyView.A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm +3 more
wiley +1 more source