Abstract
The TTMF2.1-F model is a non-empirical intermolecular water potential parametrised from ab-initio calculations of the water dimer with a complete basis set limit including dispersion correction from second-order Moller-Plesset perturbation theory. In this work, using two-phase ice-water NVT molecular-dynamics (MD) simulations, we found the ice melting temperature using the TTM2.1-F potential is close to 273 K when the nuclear quantum effects (NQEs) were included using path-integral centroid MD. Detailed analysis of the radial distribution functions, angle distribution functions, and associated joint probability for both liquid water and the two-phase cases showed that the melting-point-temperature drop when using path-integral simulation is due to the weakening of hydrogen bonds vis-à-vis classically-propagated MD.
GRAPHICAL ABSTRACT
![](/cms/asset/5a5571e3-267a-4ed8-ac71-212956190cd9/tmph_a_1652774_uf0001_oc.jpg)
Acknowledgements
The authors thank Peter Kusalik, Mohammad Reza Ghaani and Zdenek Futera for technical assistance and interesting discussions. NJE thanks Science Foundation Ireland for funding under grant SFI 15/ERC-I3142.
Disclosure statement
No potential conflict of interest was reported by the authors.