Predicting homogeneous nucleation rate from atomistic simulations
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Simplified vibrational densities of states for five different carbonates are constructed using measured IR and Raman spectra. From the spectroscopic models we calculate thermodynamic and thermoelastic properties of magnesite, calcite, aragonite, dolomite, ...
This work is devoted to the study of the analyticity properties of thermodynamic potentials (free energy, pressure) for classical lattice systems at low temperature. The central topic of our analysis, in this framework, is to show rigorously the absence of ...
The formation of H-aggregates as a function of solution, substrate and ambient variables is considered for the merocyanine dye 3-acetyl-5-12-(3-ethyl-2-benzothiazolydene) rhodanine. Colloidal semiconductor particles are shown to be a powerful tool to contr ...
Analytical ultracentrifugation (AUC) primarily serves to investigate hydrodynamic and thermodynamic properties of natural and synthetic macromolecules and colloids in solution, dispersion or suspension. Beside such more conventional use, AUC can support ma ...
Microorganisms provide a wealth of bio-degradative potential in the reduction and elimination of xenobiotic compounds in the environment. One useful metric to evaluate potential biodegradation pathways is thermodynamic feasibility. However, experimental da ...
Self-consistent minimum free-energy calculations of the structure and lattice dynamics of forsterite at high pressure (up to 30 GPa) and high temperature (up to 1850 K) have been performed using an approach based on the Born model of solids. In the free-en ...
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high frequency normal modes ...
The nucleation andthe crystal growth rates of mixed nickel manganese oxalates have been determined from the changes of the ionic concentration of the solution and the crystal size distribution during the precipitation process within a supersaturation range ...