Biomass Modelling: estimating thermodynamic properties from the elemental composition
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Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
The GP(I) zone formation during quench is simulated in an industrial Aluminumalloy AA7449 75mmthick plate by using a multi-class precipitation model. For this purpose, results of in situ SAXS experiments are reported. A methodology is presented that takes ...
The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S-n species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure ...
Unusual behavior in quantum materials commonly arises from their effective low-dimensional physics, reflecting the underlying anisotropy in the spin and charge degrees of freedom. Here we introduce the magnetotropic coefficient k = partial derivative F-2/p ...
Synergistic and nonsynergistic surfactant-water mixtures of sodium dodecyl sulfate (SDS), lauryl betaine (C12B), and cocoamidopropyl betaine (CAPB) systems are studied using molecular simulation to understand the role of interactions among headgroups, tail ...
Quantum Monte Carlo simulations provide one of the more powerful and versatile numerical approaches to condensed matter systems. However, their application to frustrated quantum spin models, in all relevant temperature regimes, is hamstrung by the infamous ...
Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...
We report on a combined computational and experimental examination of coherent precipitation in a Mg-Nd alloy, a prototypical Mg-rare earth alloy. Three-dimensional phase field simulations are conducted to predict the composition and morphology of precipit ...
The central objective of this work is to revisit the development of the widely used solubility parameters and linear solvation energy relationships (LSER) and seek interconnections and possibilities for secure exchange of information. Partial solvation par ...
Quantum antiferromagnets have proven to be some of the cleanest realizations available for theoretical, numerical, and experimental studies of quantum fluctuation effects. At finite temperatures, however, the additional effects of thermal fluctuations in t ...