TY  - JOUR
AU  - Blázquez Fernández, Samuel
AU  - Fernández Abascal, José Luis
AU  - Lagerweij, Jelle
AU  - Habibi, Parsa
AU  - Dey, Poloumy
AU  - Vlugt, Thijs
AU  - Moultos, Othonas
AU  - Vega De Las Heras, Carlos
PY  - 2023
DO  - 10.1021/acs.jctc.3c00562
SN  - 1549-9618
UR  - https://hdl.handle.net/20.500.14352/88914
T2  - Journal of Chemical Theory and Computation
AB  - In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q =±1 e) do not reproduce the experimental values of electrical...
LA  - eng
M2  - 5380
PB  - American Chemical Society
KW  - Electrical conductivity
KW  - Ions
KW  - Molecular mechanics
KW  - Transport properties
KW  - Viscosity
TI  - On the computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces one property
TY  - journal article
VL  - 19
ER  -