We developed a new coarse-grained (CG) model for water to study nucleation of droplets from the vapor phase. The resulting potential has a more flexible functional form and a longer range cutoff compared to other CG potentials available for water. This allowed us to extend the range of applicability of coarse-grained techniques to nucleation phenomena. By improving the description of the interactions between water molecules in the gas phase, we obtained CG model that gives similar results than the all-atom (AA) TIP4P model but at a lower computational cost. In this work we present the validation of the potential and its application to the study of nucleation of water droplets from the supersaturated vapor phase via molecular-dynamics simulations. The computed nucleation rates at T = 320 K and 350 K at different supersaturations, ranging from 5 to 15, compare very well with AA TIP4P simulations and show the right dependence on the temperature compared with available experimental data. To help comparison with the experiments, we explored in detail the different ways to control the temperature and the effects on nucleation.
Skip Nav Destination
Article navigation
7 September 2013
Research Article|
September 03 2013
Improved coarse-grained model for molecular-dynamics simulations of water nucleation
Federico Zipoli;
Federico Zipoli
1
IBM Research – Zurich
, Säumerstrasse 4, CH-8803 Rüschlikon, Switzerland
Search for other works by this author on:
Teodoro Laino;
Teodoro Laino
1
IBM Research – Zurich
, Säumerstrasse 4, CH-8803 Rüschlikon, Switzerland
Search for other works by this author on:
Steffen Stolz;
Steffen Stolz
2
University of Twente
, Faculty EEMCS, PO Box 217, NL-7500 AE Enschede, The Netherlands
Search for other works by this author on:
Elyette Martin;
Elyette Martin
3
Philip Morris International R&D
, Quai Jeanrenaud 5, CH-2000 Neuchâtel, Switzerland
Search for other works by this author on:
Christoph Winkelmann;
Christoph Winkelmann
3
Philip Morris International R&D
, Quai Jeanrenaud 5, CH-2000 Neuchâtel, Switzerland
Search for other works by this author on:
Alessandro Curioni
Alessandro Curioni
1
IBM Research – Zurich
, Säumerstrasse 4, CH-8803 Rüschlikon, Switzerland
Search for other works by this author on:
J. Chem. Phys. 139, 094501 (2013)
Article history
Received:
April 02 2013
Accepted:
August 09 2013
Citation
Federico Zipoli, Teodoro Laino, Steffen Stolz, Elyette Martin, Christoph Winkelmann, Alessandro Curioni; Improved coarse-grained model for molecular-dynamics simulations of water nucleation. J. Chem. Phys. 7 September 2013; 139 (9): 094501. https://doi.org/10.1063/1.4819136
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00