zirconia and silica collision with water cluster
DESCRIPTION
Water cluster, 104 H 2 O Simulation time, 20 ps NVE simulations. Zirconia and Silica collision with water cluster. Structures. O 852 Si 568. O 804 Zr 402. Molecular mass 49535.2440 g/mole. Molecular mass 29569.2280 g/mole. Snapshots. H attachment to the slabs. - PowerPoint PPT PresentationTRANSCRIPT
Zirconia and Silica collision with water cluster
Water cluster, 104 H2OSimulation time, 20 psNVE simulations
Structures
O804Zr402O852Si568
Molecular mass 29569.2280 g/mole Molecular mass 49535.2440 g/mole
Snapshots
H attachment to the slabs
0.5 0.8 2.4 6.8 12 239.3 7660
5
10
15
20
25
Zirconia
Collision Energy (eV)
Num
ber o
f H a
ttac
hed
to th
e sla
b
0.5 0.8 2.4 6.8 12 239.3 7660
102030405060708090
Silica
Collision Energy(eV)
Num
ber o
f H a
ttac
hed
to th
e sla
b
energy(ev) Silica Zirconia
0.51 H18O861Si568, 95 H2O 1H2O804Zr402, 100 H2O, 2H3O2
0.81 H34O869Si568 , 87 H2O 1H2O805Zr402, 103H2O
2.4
1 H50O877Si568 , 79 H2O 1 H13O806Zr402, 85H2O, 7H3O2, 1H4O3
6.8
1 H72O888Si568, 68 H2O 1H15O806Zr402, 81 H2O, 1H5O3, 7H3O2, 1H4O3, 1HO
12
1 H84O894Si568, 62H2O 1H13O809Zr402, 92 H2O, 1H5O3, 2H3O2
239.3
1 H52O878Si568, 78 H2O 1H23O812Zr402, 89 H2O, 7HO
766
1H28O866Si568, 90 H2O 1H25O786Zr402, 63H2O, 57 HO ,1O2
O attachment to the slabs
0.5 0.8 2.4 6.8 12 239.3 766
-20
-15
-10
-5
0
5
10
Zirconia
Collision Energy(eV)
Num
ber o
f O a
ttac
hed
to th
e sla
b
0.5 0.8 2.4 6.8 12 239.3 76605
1015202530354045
Silica
Collision Energy(eV)
Num
ber o
f O a
ttac
hed
to th
e sla
b
energy(ev) Silica Zirconia
0.51 H18O861Si568, 95 H2O 1H2O804Zr402, 100 H2O, 2H3O2
0.81 H34O869Si568 , 87 H2O 1H2O805Zr402, 103H2O
2.4
1 H50O877Si568 , 79 H2O 1 H13O806Zr402, 85H2O, 7H3O2, 1H4O3
6.8
1 H72O888Si568, 68 H2O 1H15O806Zr402, 81 H2O, 1H5O3, 7H3O2, 1H4O3, 1HO
12
1 H84O894Si568, 62H2O 1H13O809Zr402, 92 H2O, 1H5O3, 2H3O2
239.3
1 H52O878Si568, 78 H2O 1H23O812Zr402, 89 H2O, 7HO
766
1H28O866Si568, 90 H2O 1H25O786Zr402, 63H2O, 57 HO ,1O2