NaCl salt effect on water structure: a Monte Carlo simulation study

References

• Krebs HA. Chemical composition of blood plasma and serum. Annu Rev Biochem. 1950;19(1):409–430.
   PubMed Web of Science ®Google Scholar
• Carrillo-Tripp M, Saint-Martin H, Ortega-Blake I. A comparative study of the hydration of Na+ and K+ with refined polarizable model potentials. J Chem Phys. 2003;118(15):7062–7073.
   Web of Science ®Google Scholar
• Mähler J, Persson I. A study of the hydration of the alkali metal ions in aqueous solution. Inorg Chem. 2012;51(1):425–438.
   PubMed Web of Science ®Google Scholar
• Mancinelli R, Botti A, Bruni F, et al. Hydration of sodium, potassium, and chloride ions in solution and the concept of structure maker/breaker. J Phys Chem B. 2007;111(48):13570–13577.
   PubMed Web of Science ®Google Scholar
• Bankura A, Carnevale V, Klein ML. Hydration structure of salt solutions from ab initio molecular dynamics. J Chem Phys. 2013;138(1):014501.
   PubMed Web of Science ®Google Scholar
• Chowdhuri S, Chandra A. Hydration structure and diffusion of ions in supercooled water: ion size effects. J Chem Phys. 2003;118(21):9719–9725.
   Web of Science ®Google Scholar
• Harsányi I, Pusztai L. Hydration structure in concentrated aqueous lithium chloride solutions: a reverse Monte Carlo based combination of molecular dynamics simulations and diffraction data. J Chem Phys. 2012;137(20):204503.
   PubMed Web of Science ®Google Scholar
• Frank HS, Wen W-Y. Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure. Discuss Faraday Soc. 1957;24:133.
   Google Scholar
• Gaiduk AP, Galli G. Local and global effects of dissolved sodium chloride on the structure of water. J Phys Chem Lett. 2017;8(7):1496–1502.
   PubMed Web of Science ®Google Scholar
• Bouazizi S, Nasr S, Jaîdane N, et al. Local order in aqueous NaCl solutions and pure water: x-ray scattering and molecular dynamics simulations study. J Phys Chem B. 2006;110(46):23515–23523.
   PubMed Web of Science ®Google Scholar
• Harsányi I, Temleitner L, Beuneu B, et al. Neutron and X-ray diffraction measurements on highly concentrated aqueous LiCl solutions. J Mol Liq. 2012;165:94–100.
   Web of Science ®Google Scholar
• Harsányi I, Pusztai L. On the structure of aqueous LiCl solutions. J Chem Phys. 2005;122(12):124512.
   PubMed Web of Science ®Google Scholar
• Megyes T, Bakó I, Bálint S, et al. Ion pairing in aqueous calcium chloride solution: molecular dynamics simulation and diffraction studies. J Mol Liq. 2006;129(1–2):63–74.
   Web of Science ®Google Scholar
• Zhang Z, Duan Z. Lithium chloride ionic association in dilute aqueous solution: a constrained molecular dynamics study. Chem Phys. 2004;297(1–3):221–233.
   Web of Science ®Google Scholar
• Pethes I. The structure of aqueous lithium chloride solutions at high concentrations as revealed by a comparison of classical interatomic potential models. J Mol Liq. 2018;264:179–197.
   Web of Science ®Google Scholar
• Rjiba A, El Hog S, Jelassi J, et al. Local structure in lithium chloride solution: a Monte-Carlo simulation study. Mol Simul. 2021;1–14. DOI:10.1080/08927022.2021.1956684.
   Web of Science ®Google Scholar
• Beladjine S, Amrani M, Zanoun A, et al. Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: effects of concentration. Comput Theory Chem. 2011;977(1):97–102.
   Web of Science ®Google Scholar
• Lyubartsev AP, Laaksonen A. Concentration effects in aqueous NaCl solutions. A molecular dynamics simulation. J Phys Chem. 1996;100(40):16410–16418.
   Web of Science ®Google Scholar
• Koneshan S, Rasaiah JC. Computer simulation studies of aqueous sodium chloride solutions at 298 K and 683 K. J Chem Phys. 2000;113(18):8125–8137.
   Web of Science ®Google Scholar
• Mancinelli R, Botti A, Bruni F, et al. Perturbation of water structure due to monovalent ions in solution. Phys Chem Chem Phys. 2007;9(23):2959.
   PubMed Web of Science ®Google Scholar
• Izadi S, Anandakrishnan R, Onufriev AV. Building water models: a different approach. J Phys Chem Lett. 2014;5(21):3863–3871.
   PubMed Web of Science ®Google Scholar
• Jensen KP, Jorgensen WL. Halide, ammonium, and alkali metal ion parameters for modeling aqueous solutions. J Chem Theory Comput. 2006;2(6):1499–1509.
   PubMed Web of Science ®Google Scholar
• Romankiw LA, Chou IM. Densities of aqueous sodium chloride, potassium chloride, magnesium chloride, and calcium chloride binary solutions in the concentration range 0.5-6.1 m at 25, 30, 35, 40, and 45.Degree.C. J Chem Eng Data. 1983;28(3):300–305.
   Web of Science ®Google Scholar
• Saitta AM, Strässle T, Rousse G, et al. High density amorphous ices: disordered water towards close packing. J Chem Phys. 2004;121(17):8430–8434.
   PubMed Web of Science ®Google Scholar
• Idrissi A, Gerard M, Damay P, et al. The effect of urea on the structure of water: a molecular dynamics simulation. J Phys Chem B. 2010;114(13):4731–4738.
   PubMed Web of Science ®Google Scholar
• Errington JR, Debenedetti PG. Relationship between structural order and the anomalies of liquid water. Nature. 2001;409(6818):318–321.
   PubMed Web of Science ®Google Scholar
• Overduin SD, Patey GN. Understanding the structure factor and isothermal compressibility of ambient water in terms of local structural environments. J Phys Chem B. 2012;116(39):12014–12020.
   PubMed Web of Science ®Google Scholar
• Sedlmeier F, Horinek D, Netz RR. Spatial correlations of density and structural fluctuations in liquid water: a comparative simulation study. J Am Chem Soc. 2011;133(5):1391–1398.
   PubMed Web of Science ®Google Scholar