Computation and volumetric insight into (p,T) effect on aqueous guanidinium chloride

Jakub Polák,Pavel Morávek,Zlatko Brkljača,Mario Vazdar,Ivan Cibulka,Jan Heyda

The Journal of Chemical Thermodynamics（2021）

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摘要

•Standard partial molar volumes of aqueous guanidinium chloride.•Microscopic view in guanidinium hydration at high temperatures and pressures.•Hydrophilic response in guanidinium plane to increased temperatures, pressures.•Hydrophobic response of guanidinium faces to increased temperatures, pressures.

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关键词

Aqueous guanidinium chloride,Molecular dynamics simulations,Standard molar volume,Kirkwood-Buff theory,Solution structure

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