Results 51 to 60 of about 28,557 (281)
Electrostatic fluctuations in cavities within polar liquids and thermodynamics of polar solvation
, 2008 We present the results of numerical simulations of fluctuations of the electrostatic potential and electric field inside cavities created in the fluid of dipolar hard spheres.
C. J. F. Böttcher +6 more
core +1 more source
Solvation free energies from neural thermodynamic integration
The Journal of Chemical PhysicsWe present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate ...
Bálint Máté +2 more
openaire +3 more sources
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
Replica RISM molecular solvation theory for electric double layer in nanoporous materials
Condensed Matter PhysicsApplications of 3D-RISM-KH molecular solvation theory range from solvation energy of small molecules to phase behavior of polymers and biomolecules. It predicts the molecular mechanisms of chemical and biomolecular systems.
Andriy Kovalenko
doaj +1 more source
Hydration of an apolar solute in a two-dimensional waterlike lattice fluid
, 2005 In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water molecules are of the
A. Ben-Naim +5 more
core +1 more source
Time evolution of a small reactive system [PDF]
, 2013 We investigate the irreversible evolution of a small system in which a chemical reaction takes place. We have two main goals: the first requires to find an equation to produce a time-irreversible behavior,the second consists in introducing a simple ...
Badiali, J. P.
core +4 more sources
What Do Large Language Models Know About Materials?
Advanced Engineering Materials, EarlyView.If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer +2 more
wiley +1 more source
Pharmaceuticals, 2020 The equilibrium solubility of amygdalin in [ethanol (1) + water (2)] mixtures at 293.15 K to 328.15 K was reported. The thermodynamic properties (standard enthalpy ΔsolnH°, standard entropy ΔsolnS°, and standard Gibbs energy of solution ΔsolnG°) were ...
Abdelkarim Aydi +6 more
doaj +1 more source
Solvated dissipative electro-elastic network model of hydrated proteins
, 2012 Elastic netwok models coarse grain proteins into a network of residue beads connected by springs. We add dissipative dynamics to this mechanical system by applying overdamped Langevin equations of motion to normal-mode vibrations of the network.
Daniel R. Martin +6 more
core +1 more source
Advanced Engineering Materials, EarlyView.This study demonstrates an efficient recycling route for out‐of‐spec AlSi10Mg atomized powders through compaction and arc remelting followed by suction casting. By correlating compaction load, cooling rate, and resulting microstructure, we show that intermediate pressures (50–80 kN) and rapid cooling refine dendrites, reduce porosity, and enhance ...
Mila Christy de Oliveira +4 more
wiley +1 more source