Table 1 Computed bulk and interfacial properties of gold using the new polarizable potential in comparison to experimental data. Results from DFT calculations are also shown for comparison and deviate up to an order of magnitude more from experiment than the force field

Property	Expt	Ref.	Sim (FF)	Dev.	Sim (DFT)^a	Dev.
Density (g cm⁻³)	19.288	⁵²	19.288	0.0%	18.2	−5.6%
Au (111) surface energy (J m⁻²)	1.54	⁸⁸	1.55	+0.6%	0.74	−52%
Au-water monolayer hydration energy (kcal mol⁻¹)	13; 15.5	^{58, 59}	~13.5	Agrees	NA
Image charge potential	~1/r^b	^{28, 76}	match		no match
Au-water interface tension (J m⁻²)	<1.47	^{9, 89} ^,c	1.23	Agrees	NA
Bulk modulus (GPa)	173	⁵²	145	−16%	140	−19%

^aUsing the PBE functional. Similar deviations are also observed with other density functionals (ref.¹⁶). The simulation of hydration energies and interfacial tensions by ab-initio dynamics is difficult due to limitations in time scale (>100 ps using IFF)
^bThe image charge potential of a single ion in vacuum is inversely proportional to the distance r from the metal surface
^cExperimental data for the Au-water interfacial tension are based on a contact angle of 0° and the Young equation and provide an upper limit, not an exact value (refs.^{10, 89}). The computed Au-water interfacial tension of 1.23 J m⁻² corresponds to an Au-water interfacial energy of 1.17 J m⁻² and an entropy contribution of +0.06 J m⁻² as water molecules partially lose mobility upon adsorption (see ref.¹⁰)

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