2020
DOI: 10.1080/1539445x.2020.1737118
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Application of the 2PT model to understanding entropy change in molecular coarse-graining

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Cited by 12 publications
(16 citation statements)
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“…The 2PT and 1PT+AC methods were successfully applied for the calculation of thermodynamic properties of several systems such as Lennard-Jones fluids, water, , organic liquids, , carbon dioxide, adsorbed urea to cellulose, ionic liquids, , carbohydrates, mixtures, and interfaces . Heat capacity is generally used as a reference property for the benchmark of force fields. ,,, The 1PT/2PT methods are still in continuous development in respect to accuracy and applicability. …”
Section: Introductionmentioning
confidence: 99%
“…The 2PT and 1PT+AC methods were successfully applied for the calculation of thermodynamic properties of several systems such as Lennard-Jones fluids, water, , organic liquids, , carbon dioxide, adsorbed urea to cellulose, ionic liquids, , carbohydrates, mixtures, and interfaces . Heat capacity is generally used as a reference property for the benchmark of force fields. ,,, The 1PT/2PT methods are still in continuous development in respect to accuracy and applicability. …”
Section: Introductionmentioning
confidence: 99%
“…[34,35] We have used DosCalc in an earlier papers where we compare 2PT entropies of coarse-grained molecules and mapped trajectories or estimate differences in ion solvation entropies. [36,37] Here again, we compute 2PT entropies of three molecules and go into detail about the angular velocity calculation. The Eckart separation is tested for liquid benzene, and we discuss its limitations for other molecules.…”
Section: Introductionmentioning
confidence: 99%
“…2PT and 1PT+AC methods were successfully applied for the calculation of thermodynamic properties of several systems such as Lennard-Jones fluids, , water, ,, aqueous solutions, , molten salts, organic liquids, carbon dioxide, urea, ionic liquids, carbohydrates, cellulose, mixtures, and interfaces. Lately, 2PT was used for the definition of the Frenkel line. Both 1PT/2PT methods are still in continuous development in respect of accuracy and applicability. …”
Section: Introductionmentioning
confidence: 99%