Results 101 to 110 of about 28,557 (281)

Dispersion, Polar, and Hydrogen-Bonding Contributions to Solvation Free Energies

Liquids
A new method is presented for the estimation of contributions to solvation free energy from dispersion, polar, and hydrogen-bonding (HB) intermolecular interactions.
William E. Acree, Costas Panayiotou
doaj   +1 more source

Resolving binding pathways and solvation thermodynamics of plant hormone receptors. [PDF]

J Biol Chem, 2023
Zhao C, Kleiman DE, Shukla D.
europepmc   +1 more source

Solid‐State Diffusion and Intermetallic Phase Formation in Roll‐Bonded Mg–Zn Composites With Kirigami‐Patterned Inlay

Advanced Engineering Materials, EarlyView.
Mg–Zn composites with a thickness of 0.21 mm were fabricated using roll bonding of a kirigami‐patterned Mg alloy inlay within a Zn matrix. Thermal activation following this process led to the formation of tailored intermetallic structures, which provided the composite with enhanced flexural strength.
Yaroslav Frolov, Oleksandr Bobukh, Christian Klose, Florian Nürnberger, Hans Jürgen Maier   +4 more
wiley   +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

Dissolution Thermodynamics and Preferential Solvation of Phenothiazine in Some Aqueous Cosolvent Systems

Liquids
Published equilibrium mole fraction solubilities of phenothiazine in ethanol, propylene glycol and water as mono-solvents at several temperatures were investigated to find standard apparent thermodynamic quantities of dissolution mixing and solvation ...
Fleming Martínez, María Ángeles Peña, Abolghasem Jouyban   +2 more
doaj   +1 more source

Rafting of Ni‐Based Superalloys Under Multiaxial Load as Understood by Phase‐Field Simulations and Critical Experiments

Advanced Engineering Materials, EarlyView.
Phase‐field simulations coupled with dislocation‐density‐based crystal plasticity modeling reproduce γ′ rafting behavior in single‐crystal Ni‐based superalloys under varied loading conditions. The model captures both macroscopic creep and microscopic morphology evolution, with results matching high‐temperature creep experiments.
Micheal Younan, David Bürger, Gunther Eggeler, Oleg Shchyglo, Ingo Steinbach, Muhammad Adil Ali   +5 more
wiley   +1 more source

Thermodynamics of solubility, sublimation and solvation processes of parabens

European Journal of Pharmaceutical Sciences, 2005
Saturated vapor pressures for a number of parabens (methyl- (MePB); ethyl- (EtPB), n-propyl- (PrPB) and n-butyl- (BuPB)) were obtained and from their respective temperature dependences the sublimation enthalpy, DeltaH(sub)( degrees ), and sublimation entropy, DeltaS(sub)(degrees), as well as their respective relative fractions in the process calculated.
German L, Perlovich, Sergey V, Rodionov, Annette, Bauer-Brandl   +2 more
openaire   +2 more sources

Time‐Dependent Oxidation and Scale Evolution of a Wrought Co/Ni‐Based Superalloy

Advanced Engineering Materials, EarlyView.
This study shows how a new wrought Co/Ni‐based superalloy resists oxidation at 800 ∘$^\circ$C. The oxide scale changes from rough, fast‐growing spinel to a dense, protective chromia–alumina layer. Atom probe analysis reveals tiny refractory‐rich bubbles at the interface that mark the transition to long‐term, diffusion‐controlled protection ...
Cameron Crabb, Zachary T. Kloenne, Samuel R. Rogers, Chi Hang Dominik Kwok, Mark C. Hardy, Michele S. Conroy, David Dye   +6 more
wiley   +1 more source

Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors

Liquids
This work is a continuation of our recent work on the prediction of hydrogen-bonding (HB) interaction enthalpies. In the present work, a simple method is proposed for the prediction of the HB interaction free energies.
William E. Acree, Costas Panayiotou
doaj   +1 more source

Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations

Frontiers in Molecular Biosciences, 2018
Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated
Federico Fogolari, Federico Fogolari, Alessandra Corazza, Alessandra Corazza, Gennaro Esposito, Gennaro Esposito, Gennaro Esposito   +6 more
doaj   +1 more source