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Showing 1 to 16 of 16 for “"configurational entropy"”.
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An Irreversible Thermodynamic Formalism of the Electronic Contribution to the Entropy in Metals
… to quantify the electronic contribution to the entropy in metals and alloys. We demonstrate the utility in our proposed approach by rationalizing the entropy of phase transitions in metal-insulator, order-disorder, and allotropic transitions with current models of the vibrational and …
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Entropy, Energy and Dynamics of Coalescing Spherical and 1D Aerosols
… is a non-equilibrium process that generates entropy as the aerosol evolves. While not at equilibrium, a form of steady state arises whereby the aerosol size spectrum achieves a self-preserving distribution (SPD). Although the existence of this SPD is well accepted, the transition to SPD has …
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Folding and aggregation of amyloid peptides
… interactions which compete with a loss in entropy. Approximately 25 % of the entropic cost correspond to configurational entropy. The rest relates to solvent entropy, presumably caused by hydrophobic and electrostatic effects. In contrast to the transition towards fibril-like dimers the …
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The Effects of Molecular Architecture on the Rheological and Mechanical Properties of Polymeric Systems
… architecture with xAB. However, the effects of configurational entropy, which depends on the molecular architecture, on the surface migration properties of blends are minute in comparison to the enthalpic effects, which are affected by the end-group chemistry of HBPs. Therefore, in order to …
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Solid-state processing of thermoplastic polymers
… compacts were explained in terms of a loss of configurational entropy of the polymer molecules during compaction, which caused large-scale dimensional recovery in the particles upon heating above T g. Hot compaction (above room temperature, but below Tg) was not found to be useful in …
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On the complexity of energy landscapes: algorithms and a direct test of the Edwards conjecture
… within the context of the computation of the configurational entropy of two and three-dimensional jammed packings. By means of numerical simulation we show the extensivity of the granular entropy as proposed by S.F. Edwards for three-dimensional jammed soft-sphere packings and produce a direct …
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Gold-nickel surface alloy chemistry with oxygen and carbon monoxide
… the CO center frequencies, and the adsorbed CO configurational entropy. CO adsorption sites behave nearly independently of each other due to an approximate equivalence between the effect of CO lateral interactions and d-band lowering with Au. With these insights, further experiments involving O₂ …
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Processing and Physical Functionality of Multicomponent High Entropy Materials
High entropy materials (HEMs) consist of five or more elements in near equal-atomic percentages and stabilize their structures due to high configurational entropy. The interactions between the manifold incorporated elements could give rise to unusual and often outstanding properties, such as …
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Relationships Between Structure, Dynamics, And Flow In Sheared Amorphous Materials
… past each other, called relaxation time, and the configurational entropy of the system in excess of a reference ideal gas. I show that the relaxation time at any given instant is related to the excess entropy a quarter shear cycle later, which implies that the dynamics of particles shape the …
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Application of Machine Learning and Generative Design Strategies for the Design and Optimization of Alloys
… industrial applications. In recent years, high-entropy alloys (HEAs), also generally referred to as multi-principal element alloys (MPEAs), composed of five or more principal elements in near-equal proportions, have attracted significant research interest. These alloys benefit from their unique …
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Application of Machine Learning and Generative Design Strategies for the Design and Optimization of Alloys
… industrial applications. In recent years, high-entropy alloys (HEAs), also generally referred to as multi-principal element alloys (MPEAs), composed of five or more principal elements in near-equal proportions, have attracted significant research interest. These alloys benefit from their unique …
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Morphology Development and Fracture Properties of Toughened Epoxy Thermosets
… composition due to the decrease in the configurational entropy and the increase in the viscosity with conversion. If phase separation takes place in a metastable region, this model can monitor the changes of rubber compositions in both phases as well as the changes in the number and size …
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Thermodynamics of oxygen ordering in YBa₂Cu₃O₆₊
… better, but make crude assumptions for the configurational entropy of oxygen atoms. Using a commonly accepted picture for the creation of mobile electron holes and unpaired spins on the copper sites, it is possible to relate these quantities in terms of short range cluster probabilities …
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The Colloidal Glass Transition Under Confinement
… we propose a simple relation for the change of configurational entropy of confined colloidal liquids, which quantitatively explains our experimental findings and illustrates a divergent static length scale during the colloidal glass transition. In two dimension (2D), we prepare quasi-2D confined …
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A Statistical-Mechanical Model for the Binding of Flexible Ligands to Proteins
<p>In this dissertation, a theoretical model is presented for the binding of flexible ligands to proteins. The model explicitly accounts for the ability of these chain-like molecules to bind in a large number of configurations (including many in which not all segments are in contact with the …
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The thermodynamics, kinetics and modelling of fast-charging lithium-ion batteries featuring crystallographic shear niobium metal oxide anodes
… density, introduces fundamental principles of configurational entropy to explain the steep bends at the cell potential ends and the detailed peaks in the cyclovoltammogram. Density function theory (DFT) exposed a site filling order and structural straightening. Via molecular orbital theory this …