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

0541497 - ÚOCHB 2022 RIV GB eng J - Článek v odborném periodiku
Polák, J. - Morávek, P. - Brkljača, Z. - Vazdar, Mario - Cibulka, I. - Heyda, J.
Computation and volumetric insight into (p,T) effect on aqueous guanidinium chloride.
Journal of Chemical Thermodynamics. Roč. 158, Jul (2021), č. článku 106450. ISSN 0021-9614. E-ISSN 1096-3626
Výzkumná infrastruktura: e-INFRA CZ - 90140
Institucionální podpora: RVO:61388963
Klíčová slova: aqueous guanidinium chloride * molecular dynamics simulations * standard molar volume * Kirkwood-Buff theory * solution structure
Obor OECD: Physical chemistry
Impakt faktor: 3.269, rok: 2021
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.jct.2021.106450

The effect of increasing temperature and pressure is studied for aqueous guanidinium chloride (GdmCl) at infinite dilutions. Experimentally determined partial molar volumes are combined with classical molecular dynamics simulations of GdmCl and the detailed analysis of the hydration structure is presented. We find that Gdm+ ion behaves differently than Cl– ion in terms of overall hydration structure, where Gdm+ has an anisotropic hydration shell compared to an isotropically hydrated Cl– ion. The difference in the hydration structure between the ions is also visible in the corresponding Kirkwood-Buff integrals and in temperature and pressure effects on single ion standard molar volumes. The detailed analysis shows a unique behavior of Gdm+ hydration structure which at the same time displays both hydrophilic and hydrophobic response to increase in temperature and pressure.
Trvalý link: http://hdl.handle.net/11104/0319060