These files contain original simulation data for Figures 2, 3, 4, 5, 6,
7, 8, 9, 11, 12, and 13. (Figures 1 and 10 contain images.) They are all
plain text files, each with two columns in xy format. The filenames
refer to subfigures and are appended with the same labels used in the
legends. The full file listing and figure captions are below.
%%% begin %%%
FIG. 2. Cluster properties from equilibrium simulations of NaCl(aq) at T
= 293 K: (a) probability that an ion has N n neighbors within a distance
3.80 Å, at concentrations b = 1.0b sat (black circles) and b = 1.5b sat
(red squares); (b) crystalline-ion time correlation function at
concentrations 1.0b sat – 1.5b sat ; (c) fraction of ions in crystalline
environments according to the simple distance-based criterion (black
circles) and a local bond-order criterion (red squares); (d) residence
time of ions in crystalline environments according to the simple
distance-based criterion (black circles) and a local bond-order
criterion (red squares).
./figure02:
figure02a_1.0bsat.txt
figure02a_1.5bsat.txt
figure02b_1.0bsat.txt
figure02b_1.1bsat.txt
figure02b_1.2bsat.txt
figure02b_1.3bsat.txt
figure02b_1.4bsat.txt
figure02b_1.5bsat.txt
figure02c_bond_order.txt
figure02c_distance.txt
figure02d_bond_order.txt
figure02d_distance.txt
FIG. 3. Radial temperature profiles of (a) NP atoms, (b) water
molecules, (c) sodium ions, and (d) chloride ions in simulations with a
solid NP heated to T NP (0) = 5293 K. The vertical dashed lines
indicated the position of the NP surface, and the solid arrows indicate
the general trends with increasing time.
./figure03:
figure03a_t_0.0_0.0.txt
figure03a_t_0.0_0.1.txt
figure03a_t_0.1_0.2.txt
figure03a_t_0.3_0.4.txt
figure03a_t_0.9_1.0.txt
figure03a_t_1.5_1.6.txt
figure03a_t_2.1_2.2.txt
figure03a_t_2.7_2.8.txt
figure03b_t_0.0_0.0.txt
figure03b_t_0.0_0.1.txt
figure03b_t_0.1_0.2.txt
figure03b_t_0.3_0.4.txt
figure03b_t_0.9_1.0.txt
figure03b_t_1.5_1.6.txt
figure03b_t_2.1_2.2.txt
figure03b_t_2.7_2.8.txt
figure03c_t_0.0_0.0.txt
figure03c_t_0.0_0.1.txt
figure03c_t_0.1_0.2.txt
figure03c_t_0.3_0.4.txt
figure03c_t_0.9_1.0.txt
figure03c_t_1.5_1.6.txt
figure03c_t_2.1_2.2.txt
figure03c_t_2.7_2.8.txt
figure03d_t_0.0_0.0.txt
figure03d_t_0.0_0.1.txt
figure03d_t_0.1_0.2.txt
figure03d_t_0.3_0.4.txt
figure03d_t_0.9_1.0.txt
figure03d_t_1.5_1.6.txt
figure03d_t_2.1_2.2.txt
figure03d_t_2.7_2.8.txt
FIG. 4. Radial mass-density profiles of water molecules in simulations
with a solid NP heated to [(a) and (b)] T NP (0) = 5293 K and [(c) and
(d)] T NP (0) = 10293 K. Unscaled data are shown in (a) and (c) and
scaled data using Eq. (3) are shown in (b) and (d). The vertical dashed
lines indicated the position of the NP surface, and the solid arrows
indicate the general trends with increasing time.
./figure04:
figure04a_t_0.0_0.0.txt
figure04a_t_0.0_0.1.txt
figure04a_t_0.1_0.2.txt
figure04a_t_0.3_0.4.txt
figure04a_t_0.9_1.0.txt
figure04a_t_1.5_1.6.txt
figure04a_t_2.1_2.2.txt
figure04a_t_2.7_2.8.txt
figure04b_t_0.0_0.0.txt
figure04b_t_0.0_0.1.txt
figure04b_t_0.1_0.2.txt
figure04b_t_0.3_0.4.txt
figure04b_t_0.9_1.0.txt
figure04b_t_1.5_1.6.txt
figure04b_t_2.1_2.2.txt
figure04b_t_2.7_2.8.txt
figure04c_t_0.0_0.0.txt
figure04c_t_0.0_0.1.txt
figure04c_t_0.1_0.2.txt
figure04c_t_0.3_0.4.txt
figure04c_t_0.9_1.0.txt
figure04c_t_1.5_1.6.txt
figure04c_t_2.1_2.2.txt
figure04c_t_2.7_2.8.txt
figure04d_t_0.0_0.0.txt
figure04d_t_0.0_0.1.txt
figure04d_t_0.1_0.2.txt
figure04d_t_0.3_0.4.txt
figure04d_t_0.9_1.0.txt
figure04d_t_1.5_1.6.txt
figure04d_t_2.1_2.2.txt
figure04d_t_2.7_2.8.txt
FIG. 5. Orientational order parameters (a) P 1 [Eq. (4)] and (b) P 2
[Eq. (5)] of water molecules in simulations with a solid NP heated to T
NP (0) = 5293 K (black circles) and T NP (0) = 10293 K (red squares).
./figure05:
figure05a_hollow10293.txt
figure05a_solid05293.txt
figure05a_solid10293.txt
figure05b_hollow10293.txt
figure05b_solid05293.txt
figure05b_solid10293.txt
figure05c_t_0.0_0.0.txt
figure05c_t_0.0_0.1.txt
figure05c_t_0.1_0.2.txt
figure05c_t_0.3_0.4.txt
figure05c_t_0.9_1.0.txt
figure05c_t_1.5_1.6.txt
figure05c_t_2.1_2.2.txt
figure05c_t_2.7_2.8.txt
figure05d_hollow10293_cl.txt
figure05d_hollow10293_na.txt
figure05d_solid05293_cl.txt
figure05d_solid05293_na.txt
figure05d_solid10293_cl.txt
figure05d_solid10293_na.txt
figure05e_hollow10293.txt
figure05e_solid05293.txt
figure05e_solid10293.txt
figure05f_hollow10293.txt
figure05f_solid05293.txt
figure05f_solid10293.txt
FIG. 6. Radial mass-density profiles of sodium ions [(a) and (b)] and
chloride ions [(c) and (d)] in simulations with a solid NP heated to T
NP (0) = 5293 K. (a) and (c) show unscaled data, and (b) and (d) show
scaled data using Eq. (3). The vertical dashed lines indicated the
position of the NP surface, and the solid arrows indicate the general
trends with increasing time.
./figure06:
figure06a_t_0.0_0.0.txt
figure06a_t_0.0_0.1.txt
figure06a_t_0.1_0.2.txt
figure06a_t_0.3_0.4.txt
figure06a_t_0.9_1.0.txt
figure06a_t_1.5_1.6.txt
figure06a_t_2.1_2.2.txt
figure06a_t_2.7_2.8.txt
figure06b_t_0.0_0.0.txt
figure06b_t_0.0_0.1.txt
figure06b_t_0.1_0.2.txt
figure06b_t_0.3_0.4.txt
figure06b_t_0.9_1.0.txt
figure06b_t_1.5_1.6.txt
figure06b_t_2.1_2.2.txt
figure06b_t_2.7_2.8.txt
figure06c_t_0.0_0.0.txt
figure06c_t_0.0_0.1.txt
figure06c_t_0.1_0.2.txt
figure06c_t_0.3_0.4.txt
figure06c_t_0.9_1.0.txt
figure06c_t_1.5_1.6.txt
figure06c_t_2.1_2.2.txt
figure06c_t_2.7_2.8.txt
figure06d_t_0.0_0.0.txt
figure06d_t_0.0_0.1.txt
figure06d_t_0.1_0.2.txt
figure06d_t_0.3_0.4.txt
figure06d_t_0.9_1.0.txt
figure06d_t_1.5_1.6.txt
figure06d_t_2.1_2.2.txt
figure06d_t_2.7_2.8.txt
FIG. 7. Radial molality profiles of sodium ions [(a) and (c)] and
chloride ions [(b) and (d)] in simulations with a solid NP heated to T
NP (0) = 5293 K [(a) and (b] and T NP (0) = 10293 K [(c) and (d]. The
vertical dashed lines indicated the position of the NP surface, and the
solid arrows indicate the general trends with increasing time.
./figure07:
figure07a_t_0.0_0.0.txt
figure07a_t_0.0_0.1.txt
figure07a_t_0.1_0.2.txt
figure07a_t_0.3_0.4.txt
figure07a_t_0.9_1.0.txt
figure07a_t_1.5_1.6.txt
figure07a_t_2.1_2.2.txt
figure07a_t_2.7_2.8.txt
figure07b_t_0.0_0.0.txt
figure07b_t_0.0_0.1.txt
figure07b_t_0.1_0.2.txt
figure07b_t_0.3_0.4.txt
figure07b_t_0.9_1.0.txt
figure07b_t_1.5_1.6.txt
figure07b_t_2.1_2.2.txt
figure07b_t_2.7_2.8.txt
figure07c_t_0.0_0.0.txt
figure07c_t_0.0_0.1.txt
figure07c_t_0.1_0.2.txt
figure07c_t_0.3_0.4.txt
figure07c_t_0.9_1.0.txt
figure07c_t_1.5_1.6.txt
figure07c_t_2.1_2.2.txt
figure07c_t_2.7_2.8.txt
figure07d_t_0.0_0.0.txt
figure07d_t_0.0_0.1.txt
figure07d_t_0.1_0.2.txt
figure07d_t_0.3_0.4.txt
figure07d_t_0.9_1.0.txt
figure07d_t_1.5_1.6.txt
figure07d_t_2.1_2.2.txt
figure07d_t_2.7_2.8.txt
FIG. 8. Radial temperature profiles of (a) NP atoms, (b) water
molecules, (c) sodium ions, and (d) chloride ions in simulations with a
solid NP heated to T NP (0) = 10293 K. The vertical dashed lines
indicated the position of the NP surface, and the solid arrows indicate
the general trends with increasing time.
./figure08:
figure08a_t_0.0_0.0.txt
figure08a_t_0.0_0.1.txt
figure08a_t_0.1_0.2.txt
figure08a_t_0.3_0.4.txt
figure08a_t_0.9_1.0.txt
figure08a_t_1.5_1.6.txt
figure08a_t_2.1_2.2.txt
figure08a_t_2.7_2.8.txt
figure08b_t_0.0_0.0.txt
figure08b_t_0.0_0.1.txt
figure08b_t_0.1_0.2.txt
figure08b_t_0.3_0.4.txt
figure08b_t_0.9_1.0.txt
figure08b_t_1.5_1.6.txt
figure08b_t_2.1_2.2.txt
figure08b_t_2.7_2.8.txt
figure08c_t_0.0_0.0.txt
figure08c_t_0.0_0.1.txt
figure08c_t_0.1_0.2.txt
figure08c_t_0.3_0.4.txt
figure08c_t_0.9_1.0.txt
figure08c_t_1.5_1.6.txt
figure08c_t_2.1_2.2.txt
figure08c_t_2.7_2.8.txt
figure08d_t_0.0_0.0.txt
figure08d_t_0.0_0.1.txt
figure08d_t_0.1_0.2.txt
figure08d_t_0.3_0.4.txt
figure08d_t_0.9_1.0.txt
figure08d_t_1.5_1.6.txt
figure08d_t_2.1_2.2.txt
figure08d_t_2.7_2.8.txt
FIG. 9. Radial mass-density profiles of sodium ions [(a) and (b)] and
chloride ions [(c) and (d)] in simulations with a solid NP heated to T
NP (0) = 10293 K. (a) and (c) show unscaled data, and (b) and (d) show
scaled data using Eq. (3). The vertical dashed lines indicated the
position of the NP surface, and the solid arrows indicate the general
trends with increasing time.
./figure09:
figure09a_t_0.0_0.0.txt
figure09a_t_0.0_0.1.txt
figure09a_t_0.1_0.2.txt
figure09a_t_0.3_0.4.txt
figure09a_t_0.9_1.0.txt
figure09a_t_1.5_1.6.txt
figure09a_t_2.1_2.2.txt
figure09a_t_2.7_2.8.txt
figure09b_t_0.0_0.0.txt
figure09b_t_0.0_0.1.txt
figure09b_t_0.1_0.2.txt
figure09b_t_0.3_0.4.txt
figure09b_t_0.9_1.0.txt
figure09b_t_1.5_1.6.txt
figure09b_t_2.1_2.2.txt
figure09b_t_2.7_2.8.txt
figure09c_t_0.0_0.0.txt
figure09c_t_0.0_0.1.txt
figure09c_t_0.1_0.2.txt
figure09c_t_0.3_0.4.txt
figure09c_t_0.9_1.0.txt
figure09c_t_1.5_1.6.txt
figure09c_t_2.1_2.2.txt
figure09c_t_2.7_2.8.txt
figure09d_t_0.0_0.0.txt
figure09d_t_0.0_0.1.txt
figure09d_t_0.1_0.2.txt
figure09d_t_0.3_0.4.txt
figure09d_t_0.9_1.0.txt
figure09d_t_1.5_1.6.txt
figure09d_t_2.1_2.2.txt
figure09d_t_2.7_2.8.txt
FIG. 11. Radial temperature profiles of (a) NP atoms, (b) water
molecules, (c) sodium ions, and (d) chloride ions in simulations with a
hollow NP heated to T NP (0) = 10293 K. The vertical dashed lines
indicated the position of the NP surface, and the solid arrows indicate
the general trends with increasing time.
./figure11:
figure11a_t_0.0_0.0.txt
figure11a_t_0.0_0.1.txt
figure11a_t_0.1_0.2.txt
figure11a_t_0.3_0.4.txt
figure11a_t_0.9_1.0.txt
figure11a_t_1.5_1.6.txt
figure11a_t_2.1_2.2.txt
figure11a_t_2.7_2.8.txt
figure11b_t_0.0_0.0.txt
figure11b_t_0.0_0.1.txt
figure11b_t_0.1_0.2.txt
figure11b_t_0.3_0.4.txt
figure11b_t_0.9_1.0.txt
figure11b_t_1.5_1.6.txt
figure11b_t_2.1_2.2.txt
figure11b_t_2.7_2.8.txt
figure11c_t_0.0_0.0.txt
figure11c_t_0.0_0.1.txt
figure11c_t_0.1_0.2.txt
figure11c_t_0.3_0.4.txt
figure11c_t_0.9_1.0.txt
figure11c_t_1.5_1.6.txt
figure11c_t_2.1_2.2.txt
figure11c_t_2.7_2.8.txt
figure11d_t_0.0_0.0.txt
figure11d_t_0.0_0.1.txt
figure11d_t_0.1_0.2.txt
figure11d_t_0.3_0.4.txt
figure11d_t_0.9_1.0.txt
figure11d_t_1.5_1.6.txt
figure11d_t_2.1_2.2.txt
figure11d_t_2.7_2.8.txt
FIG. 12. Radial mass-density profiles of water [unscaled in (a), scaled
by f (t) in (b], and molality profiles of sodium ions (c) and chloride
ions (d) in simulations with a hollow NP heated to T NP (0) = 10293 K.
The vertical dashed lines indicated the position of the NP surface, and
the solid arrows indicate the general trends with increasing time.
./figure12:
figure12a_t_0.0_0.0.txt
figure12a_t_0.0_0.1.txt
figure12a_t_0.1_0.2.txt
figure12a_t_0.3_0.4.txt
figure12a_t_0.9_1.0.txt
figure12a_t_1.5_1.6.txt
figure12a_t_2.1_2.2.txt
figure12a_t_2.7_2.8.txt
figure12b_t_0.0_0.0.txt
figure12b_t_0.0_0.1.txt
figure12b_t_0.1_0.2.txt
figure12b_t_0.3_0.4.txt
figure12b_t_0.9_1.0.txt
figure12b_t_1.5_1.6.txt
figure12b_t_2.1_2.2.txt
figure12b_t_2.7_2.8.txt
figure12c_t_0.0_0.0.txt
figure12c_t_0.0_0.1.txt
figure12c_t_0.1_0.2.txt
figure12c_t_0.3_0.4.txt
figure12c_t_0.9_1.0.txt
figure12c_t_1.5_1.6.txt
figure12c_t_2.1_2.2.txt
figure12c_t_2.7_2.8.txt
figure12d_t_0.0_0.0.txt
figure12d_t_0.0_0.1.txt
figure12d_t_0.1_0.2.txt
figure12d_t_0.3_0.4.txt
figure12d_t_0.9_1.0.txt
figure12d_t_1.5_1.6.txt
figure12d_t_2.1_2.2.txt
figure12d_t_2.7_2.8.txt
FIG. 13. Radial mass-density profiles of sodium ions [(a) and (b)] and
chloride ions [(c) and (d)] in simulations with a hollow NP heated to T
NP (0) = 10293 K. (a) and (c) show unscaled data, and (b) and (d) show
scaled data using Eq. (3). The vertical dashed lines indicated the
position of the NP surface, and the solid arrows indicate the general
trends with increasing time.
./figure13:
figure13a_t_0.0_0.0.txt
figure13a_t_0.0_0.1.txt
figure13a_t_0.1_0.2.txt
figure13a_t_0.3_0.4.txt
figure13a_t_0.9_1.0.txt
figure13a_t_1.5_1.6.txt
figure13a_t_2.1_2.2.txt
figure13a_t_2.7_2.8.txt
figure13b_t_0.0_0.0.txt
figure13b_t_0.0_0.1.txt
figure13b_t_0.1_0.2.txt
figure13b_t_0.3_0.4.txt
figure13b_t_0.9_1.0.txt
figure13b_t_1.5_1.6.txt
figure13b_t_2.1_2.2.txt
figure13b_t_2.7_2.8.txt
figure13c_t_0.0_0.0.txt
figure13c_t_0.0_0.1.txt
figure13c_t_0.1_0.2.txt
figure13c_t_0.3_0.4.txt
figure13c_t_0.9_1.0.txt
figure13c_t_1.5_1.6.txt
figure13c_t_2.1_2.2.txt
figure13c_t_2.7_2.8.txt
figure13d_t_0.0_0.0.txt
figure13d_t_0.0_0.1.txt
figure13d_t_0.1_0.2.txt
figure13d_t_0.3_0.4.txt
figure13d_t_0.9_1.0.txt
figure13d_t_1.5_1.6.txt
figure13d_t_2.1_2.2.txt
figure13d_t_2.7_2.8.txt
%%% end %%%